Starting phenix.real_space_refine on Sat Mar 23 08:10:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7k7k_22701/03_2024/7k7k_22701_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7k7k_22701/03_2024/7k7k_22701.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.56 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7k7k_22701/03_2024/7k7k_22701.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7k7k_22701/03_2024/7k7k_22701.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7k7k_22701/03_2024/7k7k_22701_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7k7k_22701/03_2024/7k7k_22701_neut.pdb" } resolution = 3.56 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.009 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 196 5.16 5 C 22316 2.51 5 N 6104 2.21 5 O 7588 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 30": "OD1" <-> "OD2" Residue "A PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 73": "OE1" <-> "OE2" Residue "A GLU 106": "OE1" <-> "OE2" Residue "A GLU 159": "OE1" <-> "OE2" Residue "B ASP 30": "OD1" <-> "OD2" Residue "B PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 73": "OE1" <-> "OE2" Residue "B GLU 106": "OE1" <-> "OE2" Residue "B GLU 159": "OE1" <-> "OE2" Residue "C ASP 30": "OD1" <-> "OD2" Residue "C PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 73": "OE1" <-> "OE2" Residue "C GLU 106": "OE1" <-> "OE2" Residue "C GLU 159": "OE1" <-> "OE2" Residue "D ASP 30": "OD1" <-> "OD2" Residue "D PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 73": "OE1" <-> "OE2" Residue "D GLU 106": "OE1" <-> "OE2" Residue "D GLU 159": "OE1" <-> "OE2" Residue "E ASP 30": "OD1" <-> "OD2" Residue "E PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 73": "OE1" <-> "OE2" Residue "E GLU 106": "OE1" <-> "OE2" Residue "E GLU 159": "OE1" <-> "OE2" Residue "F ASP 30": "OD1" <-> "OD2" Residue "F PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 73": "OE1" <-> "OE2" Residue "F GLU 106": "OE1" <-> "OE2" Residue "F GLU 159": "OE1" <-> "OE2" Residue "G ASP 30": "OD1" <-> "OD2" Residue "G PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 73": "OE1" <-> "OE2" Residue "G GLU 106": "OE1" <-> "OE2" Residue "G GLU 159": "OE1" <-> "OE2" Residue "H ASP 30": "OD1" <-> "OD2" Residue "H PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 73": "OE1" <-> "OE2" Residue "H GLU 106": "OE1" <-> "OE2" Residue "H GLU 159": "OE1" <-> "OE2" Residue "I ASP 30": "OD1" <-> "OD2" Residue "I PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 73": "OE1" <-> "OE2" Residue "I GLU 106": "OE1" <-> "OE2" Residue "I GLU 159": "OE1" <-> "OE2" Residue "J ASP 30": "OD1" <-> "OD2" Residue "J PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 73": "OE1" <-> "OE2" Residue "J GLU 106": "OE1" <-> "OE2" Residue "J GLU 159": "OE1" <-> "OE2" Residue "K ASP 30": "OD1" <-> "OD2" Residue "K PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K GLU 106": "OE1" <-> "OE2" Residue "K GLU 159": "OE1" <-> "OE2" Residue "L ASP 30": "OD1" <-> "OD2" Residue "L PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 73": "OE1" <-> "OE2" Residue "L GLU 106": "OE1" <-> "OE2" Residue "L GLU 159": "OE1" <-> "OE2" Residue "M ASP 30": "OD1" <-> "OD2" Residue "M PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 73": "OE1" <-> "OE2" Residue "M GLU 106": "OE1" <-> "OE2" Residue "M GLU 159": "OE1" <-> "OE2" Residue "N ASP 30": "OD1" <-> "OD2" Residue "N PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 73": "OE1" <-> "OE2" Residue "N GLU 106": "OE1" <-> "OE2" Residue "N GLU 159": "OE1" <-> "OE2" Residue "O ASP 30": "OD1" <-> "OD2" Residue "O PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 73": "OE1" <-> "OE2" Residue "O GLU 106": "OE1" <-> "OE2" Residue "O GLU 159": "OE1" <-> "OE2" Residue "P ASP 30": "OD1" <-> "OD2" Residue "P PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 73": "OE1" <-> "OE2" Residue "P GLU 106": "OE1" <-> "OE2" Residue "P GLU 159": "OE1" <-> "OE2" Residue "Q ASP 30": "OD1" <-> "OD2" Residue "Q PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 73": "OE1" <-> "OE2" Residue "Q GLU 106": "OE1" <-> "OE2" Residue "Q GLU 159": "OE1" <-> "OE2" Residue "R ASP 30": "OD1" <-> "OD2" Residue "R PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 73": "OE1" <-> "OE2" Residue "R GLU 106": "OE1" <-> "OE2" Residue "R GLU 159": "OE1" <-> "OE2" Residue "S ASP 30": "OD1" <-> "OD2" Residue "S PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 73": "OE1" <-> "OE2" Residue "S GLU 106": "OE1" <-> "OE2" Residue "S GLU 159": "OE1" <-> "OE2" Residue "T ASP 30": "OD1" <-> "OD2" Residue "T PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 73": "OE1" <-> "OE2" Residue "T GLU 106": "OE1" <-> "OE2" Residue "T GLU 159": "OE1" <-> "OE2" Residue "U ASP 30": "OD1" <-> "OD2" Residue "U PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 73": "OE1" <-> "OE2" Residue "U GLU 106": "OE1" <-> "OE2" Residue "U GLU 159": "OE1" <-> "OE2" Residue "V ASP 30": "OD1" <-> "OD2" Residue "V PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 73": "OE1" <-> "OE2" Residue "V GLU 106": "OE1" <-> "OE2" Residue "V GLU 159": "OE1" <-> "OE2" Residue "W ASP 30": "OD1" <-> "OD2" Residue "W PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 73": "OE1" <-> "OE2" Residue "W GLU 106": "OE1" <-> "OE2" Residue "W GLU 159": "OE1" <-> "OE2" Residue "X ASP 30": "OD1" <-> "OD2" Residue "X PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 73": "OE1" <-> "OE2" Residue "X GLU 106": "OE1" <-> "OE2" Residue "X GLU 159": "OE1" <-> "OE2" Residue "Y ASP 30": "OD1" <-> "OD2" Residue "Y PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 73": "OE1" <-> "OE2" Residue "Y GLU 106": "OE1" <-> "OE2" Residue "Y GLU 159": "OE1" <-> "OE2" Residue "Z ASP 30": "OD1" <-> "OD2" Residue "Z PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 73": "OE1" <-> "OE2" Residue "Z GLU 106": "OE1" <-> "OE2" Residue "Z GLU 159": "OE1" <-> "OE2" Residue "a ASP 30": "OD1" <-> "OD2" Residue "a PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 73": "OE1" <-> "OE2" Residue "a GLU 106": "OE1" <-> "OE2" Residue "a GLU 159": "OE1" <-> "OE2" Residue "b ASP 30": "OD1" <-> "OD2" Residue "b PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 73": "OE1" <-> "OE2" Residue "b GLU 106": "OE1" <-> "OE2" Residue "b GLU 159": "OE1" <-> "OE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 36204 Number of models: 1 Model: "" Number of chains: 28 Chain: "A" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "B" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "C" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "D" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "E" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "F" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "G" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "H" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "I" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "J" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "K" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "L" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "M" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "N" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "O" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "P" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "Q" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "R" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "S" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "T" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "U" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "V" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "W" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "X" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "Y" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "Z" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "a" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Chain: "b" Number of atoms: 1293 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1293 Classifications: {'peptide': 171} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 168} Time building chain proxies: 18.25, per 1000 atoms: 0.50 Number of scatterers: 36204 At special positions: 0 Unit cell: (127.75, 127.75, 231, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 196 16.00 O 7588 8.00 N 6104 7.00 C 22316 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 14.42 Conformation dependent library (CDL) restraints added in 7.5 seconds 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9184 Finding SS restraints... Secondary structure from input PDB file: 224 helices and 0 sheets defined 73.1% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.12 Creating SS restraints... Processing helix chain 'A' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS A 38 " --> pdb=" O ASP A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 40 through 76 removed outlier: 3.730A pdb=" N ASP A 66 " --> pdb=" O ALA A 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER A 74 " --> pdb=" O ALA A 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR A 76 " --> pdb=" O LYS A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU A 83 " --> pdb=" O LYS A 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 109 Processing helix chain 'A' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS A 139 " --> pdb=" O LEU A 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA A 140 " --> pdb=" O GLN A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN A 147 " --> pdb=" O ALA A 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 144 through 147' Processing helix chain 'A' and resid 149 through 156 Processing helix chain 'A' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR A 166 " --> pdb=" O GLN A 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU A 167 " --> pdb=" O MET A 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN A 168 " --> pdb=" O SER A 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG A 174 " --> pdb=" O LEU A 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP A 176 " --> pdb=" O SER A 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER A 179 " --> pdb=" O SER A 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR A 182 " --> pdb=" O GLN A 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE A 185 " --> pdb=" O GLN A 181 " (cutoff:3.500A) Processing helix chain 'B' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS B 38 " --> pdb=" O ASP B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP B 66 " --> pdb=" O ALA B 62 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER B 74 " --> pdb=" O ALA B 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR B 76 " --> pdb=" O LYS B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU B 83 " --> pdb=" O LYS B 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS B 87 " --> pdb=" O LEU B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 104 through 109 Processing helix chain 'B' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS B 139 " --> pdb=" O LEU B 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA B 140 " --> pdb=" O GLN B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN B 147 " --> pdb=" O ALA B 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 144 through 147' Processing helix chain 'B' and resid 149 through 156 Processing helix chain 'B' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR B 166 " --> pdb=" O GLN B 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU B 167 " --> pdb=" O MET B 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN B 168 " --> pdb=" O SER B 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP B 176 " --> pdb=" O SER B 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER B 179 " --> pdb=" O SER B 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR B 182 " --> pdb=" O GLN B 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE B 185 " --> pdb=" O GLN B 181 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS C 38 " --> pdb=" O ASP C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP C 66 " --> pdb=" O ALA C 62 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER C 74 " --> pdb=" O ALA C 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR C 76 " --> pdb=" O LYS C 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU C 83 " --> pdb=" O LYS C 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS C 87 " --> pdb=" O LEU C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 Processing helix chain 'C' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS C 139 " --> pdb=" O LEU C 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA C 140 " --> pdb=" O GLN C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN C 147 " --> pdb=" O ALA C 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 144 through 147' Processing helix chain 'C' and resid 149 through 156 Processing helix chain 'C' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR C 166 " --> pdb=" O GLN C 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU C 167 " --> pdb=" O MET C 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN C 168 " --> pdb=" O SER C 164 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG C 174 " --> pdb=" O LEU C 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP C 176 " --> pdb=" O SER C 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER C 179 " --> pdb=" O SER C 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR C 182 " --> pdb=" O GLN C 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE C 185 " --> pdb=" O GLN C 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS D 38 " --> pdb=" O ASP D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP D 66 " --> pdb=" O ALA D 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER D 74 " --> pdb=" O ALA D 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR D 76 " --> pdb=" O LYS D 72 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU D 83 " --> pdb=" O LYS D 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS D 87 " --> pdb=" O LEU D 83 " (cutoff:3.500A) Processing helix chain 'D' and resid 104 through 109 Processing helix chain 'D' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS D 139 " --> pdb=" O LEU D 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA D 140 " --> pdb=" O GLN D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN D 147 " --> pdb=" O ALA D 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 144 through 147' Processing helix chain 'D' and resid 149 through 156 Processing helix chain 'D' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR D 166 " --> pdb=" O GLN D 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN D 168 " --> pdb=" O SER D 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG D 174 " --> pdb=" O LEU D 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP D 176 " --> pdb=" O SER D 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER D 179 " --> pdb=" O SER D 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR D 182 " --> pdb=" O GLN D 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE D 185 " --> pdb=" O GLN D 181 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS E 38 " --> pdb=" O ASP E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP E 66 " --> pdb=" O ALA E 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER E 74 " --> pdb=" O ALA E 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR E 76 " --> pdb=" O LYS E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU E 83 " --> pdb=" O LYS E 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS E 87 " --> pdb=" O LEU E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 104 through 109 Processing helix chain 'E' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS E 139 " --> pdb=" O LEU E 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA E 140 " --> pdb=" O GLN E 136 " (cutoff:3.500A) Processing helix chain 'E' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN E 147 " --> pdb=" O ALA E 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 144 through 147' Processing helix chain 'E' and resid 149 through 156 Processing helix chain 'E' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR E 166 " --> pdb=" O GLN E 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU E 167 " --> pdb=" O MET E 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN E 168 " --> pdb=" O SER E 164 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG E 174 " --> pdb=" O LEU E 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP E 176 " --> pdb=" O SER E 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER E 179 " --> pdb=" O SER E 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR E 182 " --> pdb=" O GLN E 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE E 185 " --> pdb=" O GLN E 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS F 38 " --> pdb=" O ASP F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP F 66 " --> pdb=" O ALA F 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER F 74 " --> pdb=" O ALA F 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR F 76 " --> pdb=" O LYS F 72 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU F 83 " --> pdb=" O LYS F 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS F 87 " --> pdb=" O LEU F 83 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 109 Processing helix chain 'F' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS F 139 " --> pdb=" O LEU F 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA F 140 " --> pdb=" O GLN F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN F 147 " --> pdb=" O ALA F 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 144 through 147' Processing helix chain 'F' and resid 149 through 156 Processing helix chain 'F' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR F 166 " --> pdb=" O GLN F 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU F 167 " --> pdb=" O MET F 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN F 168 " --> pdb=" O SER F 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG F 174 " --> pdb=" O LEU F 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP F 176 " --> pdb=" O SER F 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER F 179 " --> pdb=" O SER F 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR F 182 " --> pdb=" O GLN F 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE F 185 " --> pdb=" O GLN F 181 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS G 38 " --> pdb=" O ASP G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP G 66 " --> pdb=" O ALA G 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER G 74 " --> pdb=" O ALA G 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR G 76 " --> pdb=" O LYS G 72 " (cutoff:3.500A) Processing helix chain 'G' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU G 83 " --> pdb=" O LYS G 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS G 87 " --> pdb=" O LEU G 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 104 through 109 Processing helix chain 'G' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS G 139 " --> pdb=" O LEU G 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA G 140 " --> pdb=" O GLN G 136 " (cutoff:3.500A) Processing helix chain 'G' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN G 147 " --> pdb=" O ALA G 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 144 through 147' Processing helix chain 'G' and resid 149 through 156 Processing helix chain 'G' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR G 166 " --> pdb=" O GLN G 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU G 167 " --> pdb=" O MET G 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN G 168 " --> pdb=" O SER G 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG G 174 " --> pdb=" O LEU G 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP G 176 " --> pdb=" O SER G 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER G 179 " --> pdb=" O SER G 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR G 182 " --> pdb=" O GLN G 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE G 185 " --> pdb=" O GLN G 181 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS H 38 " --> pdb=" O ASP H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP H 66 " --> pdb=" O ALA H 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER H 74 " --> pdb=" O ALA H 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR H 76 " --> pdb=" O LYS H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU H 83 " --> pdb=" O LYS H 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS H 87 " --> pdb=" O LEU H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 104 through 109 Processing helix chain 'H' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS H 139 " --> pdb=" O LEU H 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA H 140 " --> pdb=" O GLN H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN H 147 " --> pdb=" O ALA H 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 144 through 147' Processing helix chain 'H' and resid 149 through 156 Processing helix chain 'H' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU H 167 " --> pdb=" O MET H 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN H 168 " --> pdb=" O SER H 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG H 174 " --> pdb=" O LEU H 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP H 176 " --> pdb=" O SER H 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER H 179 " --> pdb=" O SER H 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR H 182 " --> pdb=" O GLN H 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE H 185 " --> pdb=" O GLN H 181 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS I 38 " --> pdb=" O ASP I 34 " (cutoff:3.500A) Processing helix chain 'I' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP I 66 " --> pdb=" O ALA I 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER I 74 " --> pdb=" O ALA I 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR I 76 " --> pdb=" O LYS I 72 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU I 83 " --> pdb=" O LYS I 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS I 87 " --> pdb=" O LEU I 83 " (cutoff:3.500A) Processing helix chain 'I' and resid 104 through 109 Processing helix chain 'I' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS I 139 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA I 140 " --> pdb=" O GLN I 136 " (cutoff:3.500A) Processing helix chain 'I' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN I 147 " --> pdb=" O ALA I 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 144 through 147' Processing helix chain 'I' and resid 149 through 156 Processing helix chain 'I' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR I 166 " --> pdb=" O GLN I 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU I 167 " --> pdb=" O MET I 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN I 168 " --> pdb=" O SER I 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG I 174 " --> pdb=" O LEU I 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP I 176 " --> pdb=" O SER I 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER I 179 " --> pdb=" O SER I 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR I 182 " --> pdb=" O GLN I 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE I 185 " --> pdb=" O GLN I 181 " (cutoff:3.500A) Processing helix chain 'J' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS J 38 " --> pdb=" O ASP J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP J 66 " --> pdb=" O ALA J 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER J 74 " --> pdb=" O ALA J 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR J 76 " --> pdb=" O LYS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU J 83 " --> pdb=" O LYS J 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS J 87 " --> pdb=" O LEU J 83 " (cutoff:3.500A) Processing helix chain 'J' and resid 104 through 109 Processing helix chain 'J' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS J 139 " --> pdb=" O LEU J 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA J 140 " --> pdb=" O GLN J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN J 147 " --> pdb=" O ALA J 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 144 through 147' Processing helix chain 'J' and resid 149 through 156 Processing helix chain 'J' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR J 166 " --> pdb=" O GLN J 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU J 167 " --> pdb=" O MET J 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN J 168 " --> pdb=" O SER J 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG J 174 " --> pdb=" O LEU J 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP J 176 " --> pdb=" O SER J 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER J 179 " --> pdb=" O SER J 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR J 182 " --> pdb=" O GLN J 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE J 185 " --> pdb=" O GLN J 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS K 38 " --> pdb=" O ASP K 34 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP K 66 " --> pdb=" O ALA K 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER K 74 " --> pdb=" O ALA K 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR K 76 " --> pdb=" O LYS K 72 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU K 83 " --> pdb=" O LYS K 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS K 87 " --> pdb=" O LEU K 83 " (cutoff:3.500A) Processing helix chain 'K' and resid 104 through 109 Processing helix chain 'K' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS K 139 " --> pdb=" O LEU K 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA K 140 " --> pdb=" O GLN K 136 " (cutoff:3.500A) Processing helix chain 'K' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN K 147 " --> pdb=" O ALA K 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 144 through 147' Processing helix chain 'K' and resid 149 through 156 Processing helix chain 'K' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR K 166 " --> pdb=" O GLN K 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU K 167 " --> pdb=" O MET K 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN K 168 " --> pdb=" O SER K 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG K 174 " --> pdb=" O LEU K 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP K 176 " --> pdb=" O SER K 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER K 179 " --> pdb=" O SER K 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR K 182 " --> pdb=" O GLN K 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE K 185 " --> pdb=" O GLN K 181 " (cutoff:3.500A) Processing helix chain 'L' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS L 38 " --> pdb=" O ASP L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP L 66 " --> pdb=" O ALA L 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER L 74 " --> pdb=" O ALA L 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR L 76 " --> pdb=" O LYS L 72 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU L 83 " --> pdb=" O LYS L 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS L 87 " --> pdb=" O LEU L 83 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 109 Processing helix chain 'L' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS L 139 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA L 140 " --> pdb=" O GLN L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN L 147 " --> pdb=" O ALA L 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 144 through 147' Processing helix chain 'L' and resid 149 through 156 Processing helix chain 'L' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR L 166 " --> pdb=" O GLN L 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU L 167 " --> pdb=" O MET L 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN L 168 " --> pdb=" O SER L 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG L 174 " --> pdb=" O LEU L 170 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASP L 176 " --> pdb=" O SER L 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER L 179 " --> pdb=" O SER L 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR L 182 " --> pdb=" O GLN L 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE L 185 " --> pdb=" O GLN L 181 " (cutoff:3.500A) Processing helix chain 'M' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS M 38 " --> pdb=" O ASP M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP M 66 " --> pdb=" O ALA M 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER M 74 " --> pdb=" O ALA M 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR M 76 " --> pdb=" O LYS M 72 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU M 83 " --> pdb=" O LYS M 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS M 87 " --> pdb=" O LEU M 83 " (cutoff:3.500A) Processing helix chain 'M' and resid 104 through 109 Processing helix chain 'M' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS M 139 " --> pdb=" O LEU M 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA M 140 " --> pdb=" O GLN M 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN M 147 " --> pdb=" O ALA M 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 144 through 147' Processing helix chain 'M' and resid 149 through 156 Processing helix chain 'M' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR M 166 " --> pdb=" O GLN M 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU M 167 " --> pdb=" O MET M 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN M 168 " --> pdb=" O SER M 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG M 174 " --> pdb=" O LEU M 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP M 176 " --> pdb=" O SER M 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER M 179 " --> pdb=" O SER M 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR M 182 " --> pdb=" O GLN M 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE M 185 " --> pdb=" O GLN M 181 " (cutoff:3.500A) Processing helix chain 'N' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS N 38 " --> pdb=" O ASP N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 40 through 76 removed outlier: 3.730A pdb=" N ASP N 66 " --> pdb=" O ALA N 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER N 74 " --> pdb=" O ALA N 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR N 76 " --> pdb=" O LYS N 72 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU N 83 " --> pdb=" O LYS N 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS N 87 " --> pdb=" O LEU N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 104 through 109 Processing helix chain 'N' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS N 139 " --> pdb=" O LEU N 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA N 140 " --> pdb=" O GLN N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN N 147 " --> pdb=" O ALA N 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 144 through 147' Processing helix chain 'N' and resid 149 through 156 Processing helix chain 'N' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR N 166 " --> pdb=" O GLN N 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU N 167 " --> pdb=" O MET N 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN N 168 " --> pdb=" O SER N 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG N 174 " --> pdb=" O LEU N 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP N 176 " --> pdb=" O SER N 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER N 179 " --> pdb=" O SER N 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR N 182 " --> pdb=" O GLN N 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE N 185 " --> pdb=" O GLN N 181 " (cutoff:3.500A) Processing helix chain 'O' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS O 38 " --> pdb=" O ASP O 34 " (cutoff:3.500A) Processing helix chain 'O' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP O 66 " --> pdb=" O ALA O 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER O 74 " --> pdb=" O ALA O 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR O 76 " --> pdb=" O LYS O 72 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU O 83 " --> pdb=" O LYS O 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS O 87 " --> pdb=" O LEU O 83 " (cutoff:3.500A) Processing helix chain 'O' and resid 104 through 109 Processing helix chain 'O' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS O 139 " --> pdb=" O LEU O 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA O 140 " --> pdb=" O GLN O 136 " (cutoff:3.500A) Processing helix chain 'O' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN O 147 " --> pdb=" O ALA O 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 144 through 147' Processing helix chain 'O' and resid 149 through 156 Processing helix chain 'O' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR O 166 " --> pdb=" O GLN O 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU O 167 " --> pdb=" O MET O 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN O 168 " --> pdb=" O SER O 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG O 174 " --> pdb=" O LEU O 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP O 176 " --> pdb=" O SER O 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER O 179 " --> pdb=" O SER O 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR O 182 " --> pdb=" O GLN O 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE O 185 " --> pdb=" O GLN O 181 " (cutoff:3.500A) Processing helix chain 'P' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS P 38 " --> pdb=" O ASP P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP P 66 " --> pdb=" O ALA P 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER P 74 " --> pdb=" O ALA P 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR P 76 " --> pdb=" O LYS P 72 " (cutoff:3.500A) Processing helix chain 'P' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU P 83 " --> pdb=" O LYS P 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS P 87 " --> pdb=" O LEU P 83 " (cutoff:3.500A) Processing helix chain 'P' and resid 104 through 109 Processing helix chain 'P' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS P 139 " --> pdb=" O LEU P 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA P 140 " --> pdb=" O GLN P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN P 147 " --> pdb=" O ALA P 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 144 through 147' Processing helix chain 'P' and resid 149 through 156 Processing helix chain 'P' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR P 166 " --> pdb=" O GLN P 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU P 167 " --> pdb=" O MET P 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN P 168 " --> pdb=" O SER P 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG P 174 " --> pdb=" O LEU P 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP P 176 " --> pdb=" O SER P 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER P 179 " --> pdb=" O SER P 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR P 182 " --> pdb=" O GLN P 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE P 185 " --> pdb=" O GLN P 181 " (cutoff:3.500A) Processing helix chain 'Q' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS Q 38 " --> pdb=" O ASP Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP Q 66 " --> pdb=" O ALA Q 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER Q 74 " --> pdb=" O ALA Q 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR Q 76 " --> pdb=" O LYS Q 72 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU Q 83 " --> pdb=" O LYS Q 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS Q 87 " --> pdb=" O LEU Q 83 " (cutoff:3.500A) Processing helix chain 'Q' and resid 104 through 109 Processing helix chain 'Q' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS Q 139 " --> pdb=" O LEU Q 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA Q 140 " --> pdb=" O GLN Q 136 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN Q 147 " --> pdb=" O ALA Q 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 144 through 147' Processing helix chain 'Q' and resid 149 through 156 Processing helix chain 'Q' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR Q 166 " --> pdb=" O GLN Q 162 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LEU Q 167 " --> pdb=" O MET Q 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN Q 168 " --> pdb=" O SER Q 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG Q 174 " --> pdb=" O LEU Q 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP Q 176 " --> pdb=" O SER Q 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER Q 179 " --> pdb=" O SER Q 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR Q 182 " --> pdb=" O GLN Q 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Q 185 " --> pdb=" O GLN Q 181 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS R 38 " --> pdb=" O ASP R 34 " (cutoff:3.500A) Processing helix chain 'R' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP R 66 " --> pdb=" O ALA R 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER R 74 " --> pdb=" O ALA R 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR R 76 " --> pdb=" O LYS R 72 " (cutoff:3.500A) Processing helix chain 'R' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU R 83 " --> pdb=" O LYS R 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS R 87 " --> pdb=" O LEU R 83 " (cutoff:3.500A) Processing helix chain 'R' and resid 104 through 109 Processing helix chain 'R' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS R 139 " --> pdb=" O LEU R 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA R 140 " --> pdb=" O GLN R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN R 147 " --> pdb=" O ALA R 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 144 through 147' Processing helix chain 'R' and resid 149 through 156 Processing helix chain 'R' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU R 167 " --> pdb=" O MET R 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN R 168 " --> pdb=" O SER R 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG R 174 " --> pdb=" O LEU R 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP R 176 " --> pdb=" O SER R 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER R 179 " --> pdb=" O SER R 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR R 182 " --> pdb=" O GLN R 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE R 185 " --> pdb=" O GLN R 181 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP S 66 " --> pdb=" O ALA S 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER S 74 " --> pdb=" O ALA S 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR S 76 " --> pdb=" O LYS S 72 " (cutoff:3.500A) Processing helix chain 'S' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU S 83 " --> pdb=" O LYS S 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS S 87 " --> pdb=" O LEU S 83 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 109 Processing helix chain 'S' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS S 139 " --> pdb=" O LEU S 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA S 140 " --> pdb=" O GLN S 136 " (cutoff:3.500A) Processing helix chain 'S' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN S 147 " --> pdb=" O ALA S 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 144 through 147' Processing helix chain 'S' and resid 149 through 156 Processing helix chain 'S' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR S 166 " --> pdb=" O GLN S 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU S 167 " --> pdb=" O MET S 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN S 168 " --> pdb=" O SER S 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG S 174 " --> pdb=" O LEU S 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP S 176 " --> pdb=" O SER S 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER S 179 " --> pdb=" O SER S 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR S 182 " --> pdb=" O GLN S 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE S 185 " --> pdb=" O GLN S 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS T 38 " --> pdb=" O ASP T 34 " (cutoff:3.500A) Processing helix chain 'T' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP T 66 " --> pdb=" O ALA T 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER T 74 " --> pdb=" O ALA T 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR T 76 " --> pdb=" O LYS T 72 " (cutoff:3.500A) Processing helix chain 'T' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU T 83 " --> pdb=" O LYS T 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS T 87 " --> pdb=" O LEU T 83 " (cutoff:3.500A) Processing helix chain 'T' and resid 104 through 109 Processing helix chain 'T' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS T 139 " --> pdb=" O LEU T 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA T 140 " --> pdb=" O GLN T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN T 147 " --> pdb=" O ALA T 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 144 through 147' Processing helix chain 'T' and resid 149 through 156 Processing helix chain 'T' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR T 166 " --> pdb=" O GLN T 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU T 167 " --> pdb=" O MET T 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASN T 168 " --> pdb=" O SER T 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG T 174 " --> pdb=" O LEU T 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP T 176 " --> pdb=" O SER T 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER T 179 " --> pdb=" O SER T 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR T 182 " --> pdb=" O GLN T 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE T 185 " --> pdb=" O GLN T 181 " (cutoff:3.500A) Processing helix chain 'U' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS U 38 " --> pdb=" O ASP U 34 " (cutoff:3.500A) Processing helix chain 'U' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP U 66 " --> pdb=" O ALA U 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER U 74 " --> pdb=" O ALA U 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR U 76 " --> pdb=" O LYS U 72 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU U 83 " --> pdb=" O LYS U 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS U 87 " --> pdb=" O LEU U 83 " (cutoff:3.500A) Processing helix chain 'U' and resid 104 through 109 Processing helix chain 'U' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS U 139 " --> pdb=" O LEU U 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA U 140 " --> pdb=" O GLN U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 144 through 147 removed outlier: 3.717A pdb=" N ASN U 147 " --> pdb=" O ALA U 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 144 through 147' Processing helix chain 'U' and resid 149 through 156 Processing helix chain 'U' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR U 166 " --> pdb=" O GLN U 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU U 167 " --> pdb=" O MET U 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN U 168 " --> pdb=" O SER U 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG U 174 " --> pdb=" O LEU U 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP U 176 " --> pdb=" O SER U 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER U 179 " --> pdb=" O SER U 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR U 182 " --> pdb=" O GLN U 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE U 185 " --> pdb=" O GLN U 181 " (cutoff:3.500A) Processing helix chain 'V' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) Processing helix chain 'V' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP V 66 " --> pdb=" O ALA V 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER V 74 " --> pdb=" O ALA V 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR V 76 " --> pdb=" O LYS V 72 " (cutoff:3.500A) Processing helix chain 'V' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU V 83 " --> pdb=" O LYS V 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS V 87 " --> pdb=" O LEU V 83 " (cutoff:3.500A) Processing helix chain 'V' and resid 104 through 109 Processing helix chain 'V' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS V 139 " --> pdb=" O LEU V 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA V 140 " --> pdb=" O GLN V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN V 147 " --> pdb=" O ALA V 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 144 through 147' Processing helix chain 'V' and resid 149 through 156 Processing helix chain 'V' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR V 166 " --> pdb=" O GLN V 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU V 167 " --> pdb=" O MET V 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN V 168 " --> pdb=" O SER V 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP V 176 " --> pdb=" O SER V 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER V 179 " --> pdb=" O SER V 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR V 182 " --> pdb=" O GLN V 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE V 185 " --> pdb=" O GLN V 181 " (cutoff:3.500A) Processing helix chain 'W' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS W 38 " --> pdb=" O ASP W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP W 66 " --> pdb=" O ALA W 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER W 74 " --> pdb=" O ALA W 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR W 76 " --> pdb=" O LYS W 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU W 83 " --> pdb=" O LYS W 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 104 through 109 Processing helix chain 'W' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS W 139 " --> pdb=" O LEU W 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA W 140 " --> pdb=" O GLN W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN W 147 " --> pdb=" O ALA W 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 144 through 147' Processing helix chain 'W' and resid 149 through 156 Processing helix chain 'W' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR W 166 " --> pdb=" O GLN W 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU W 167 " --> pdb=" O MET W 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG W 174 " --> pdb=" O LEU W 170 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASP W 176 " --> pdb=" O SER W 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER W 179 " --> pdb=" O SER W 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR W 182 " --> pdb=" O GLN W 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE W 185 " --> pdb=" O GLN W 181 " (cutoff:3.500A) Processing helix chain 'X' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS X 38 " --> pdb=" O ASP X 34 " (cutoff:3.500A) Processing helix chain 'X' and resid 40 through 76 removed outlier: 3.732A pdb=" N ASP X 66 " --> pdb=" O ALA X 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER X 74 " --> pdb=" O ALA X 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR X 76 " --> pdb=" O LYS X 72 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU X 83 " --> pdb=" O LYS X 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS X 87 " --> pdb=" O LEU X 83 " (cutoff:3.500A) Processing helix chain 'X' and resid 104 through 109 Processing helix chain 'X' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS X 139 " --> pdb=" O LEU X 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA X 140 " --> pdb=" O GLN X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN X 147 " --> pdb=" O ALA X 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 144 through 147' Processing helix chain 'X' and resid 149 through 156 Processing helix chain 'X' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR X 166 " --> pdb=" O GLN X 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU X 167 " --> pdb=" O MET X 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN X 168 " --> pdb=" O SER X 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG X 174 " --> pdb=" O LEU X 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP X 176 " --> pdb=" O SER X 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER X 179 " --> pdb=" O SER X 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR X 182 " --> pdb=" O GLN X 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE X 185 " --> pdb=" O GLN X 181 " (cutoff:3.500A) Processing helix chain 'Y' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS Y 38 " --> pdb=" O ASP Y 34 " (cutoff:3.500A) Processing helix chain 'Y' and resid 40 through 76 removed outlier: 3.730A pdb=" N ASP Y 66 " --> pdb=" O ALA Y 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER Y 74 " --> pdb=" O ALA Y 70 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR Y 76 " --> pdb=" O LYS Y 72 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU Y 83 " --> pdb=" O LYS Y 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS Y 87 " --> pdb=" O LEU Y 83 " (cutoff:3.500A) Processing helix chain 'Y' and resid 104 through 109 Processing helix chain 'Y' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS Y 139 " --> pdb=" O LEU Y 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA Y 140 " --> pdb=" O GLN Y 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN Y 147 " --> pdb=" O ALA Y 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 144 through 147' Processing helix chain 'Y' and resid 149 through 156 Processing helix chain 'Y' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR Y 166 " --> pdb=" O GLN Y 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU Y 167 " --> pdb=" O MET Y 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN Y 168 " --> pdb=" O SER Y 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG Y 174 " --> pdb=" O LEU Y 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP Y 176 " --> pdb=" O SER Y 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER Y 179 " --> pdb=" O SER Y 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR Y 182 " --> pdb=" O GLN Y 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Y 185 " --> pdb=" O GLN Y 181 " (cutoff:3.500A) Processing helix chain 'Z' and resid 28 through 40 removed outlier: 3.944A pdb=" N LYS Z 38 " --> pdb=" O ASP Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP Z 66 " --> pdb=" O ALA Z 62 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER Z 74 " --> pdb=" O ALA Z 70 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR Z 76 " --> pdb=" O LYS Z 72 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 92 removed outlier: 3.542A pdb=" N LEU Z 83 " --> pdb=" O LYS Z 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS Z 87 " --> pdb=" O LEU Z 83 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 109 Processing helix chain 'Z' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS Z 139 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA Z 140 " --> pdb=" O GLN Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN Z 147 " --> pdb=" O ALA Z 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 144 through 147' Processing helix chain 'Z' and resid 149 through 156 Processing helix chain 'Z' and resid 157 through 186 removed outlier: 3.992A pdb=" N THR Z 166 " --> pdb=" O GLN Z 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU Z 167 " --> pdb=" O MET Z 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN Z 168 " --> pdb=" O SER Z 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG Z 174 " --> pdb=" O LEU Z 170 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASP Z 176 " --> pdb=" O SER Z 172 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER Z 179 " --> pdb=" O SER Z 175 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N TYR Z 182 " --> pdb=" O GLN Z 178 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE Z 185 " --> pdb=" O GLN Z 181 " (cutoff:3.500A) Processing helix chain 'a' and resid 28 through 40 removed outlier: 3.945A pdb=" N LYS a 38 " --> pdb=" O ASP a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP a 66 " --> pdb=" O ALA a 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER a 74 " --> pdb=" O ALA a 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR a 76 " --> pdb=" O LYS a 72 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 92 removed outlier: 3.541A pdb=" N LEU a 83 " --> pdb=" O LYS a 79 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS a 87 " --> pdb=" O LEU a 83 " (cutoff:3.500A) Processing helix chain 'a' and resid 104 through 109 Processing helix chain 'a' and resid 134 through 143 removed outlier: 3.704A pdb=" N LYS a 139 " --> pdb=" O LEU a 135 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA a 140 " --> pdb=" O GLN a 136 " (cutoff:3.500A) Processing helix chain 'a' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN a 147 " --> pdb=" O ALA a 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 144 through 147' Processing helix chain 'a' and resid 149 through 156 Processing helix chain 'a' and resid 157 through 186 removed outlier: 3.993A pdb=" N THR a 166 " --> pdb=" O GLN a 162 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU a 167 " --> pdb=" O MET a 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN a 168 " --> pdb=" O SER a 164 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG a 174 " --> pdb=" O LEU a 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP a 176 " --> pdb=" O SER a 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER a 179 " --> pdb=" O SER a 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR a 182 " --> pdb=" O GLN a 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE a 185 " --> pdb=" O GLN a 181 " (cutoff:3.500A) Processing helix chain 'b' and resid 28 through 40 removed outlier: 3.946A pdb=" N LYS b 38 " --> pdb=" O ASP b 34 " (cutoff:3.500A) Processing helix chain 'b' and resid 40 through 76 removed outlier: 3.731A pdb=" N ASP b 66 " --> pdb=" O ALA b 62 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER b 74 " --> pdb=" O ALA b 70 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N THR b 76 " --> pdb=" O LYS b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 76 through 92 removed outlier: 3.543A pdb=" N LEU b 83 " --> pdb=" O LYS b 79 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS b 87 " --> pdb=" O LEU b 83 " (cutoff:3.500A) Processing helix chain 'b' and resid 104 through 109 Processing helix chain 'b' and resid 134 through 143 removed outlier: 3.703A pdb=" N LYS b 139 " --> pdb=" O LEU b 135 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ALA b 140 " --> pdb=" O GLN b 136 " (cutoff:3.500A) Processing helix chain 'b' and resid 144 through 147 removed outlier: 3.716A pdb=" N ASN b 147 " --> pdb=" O ALA b 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 144 through 147' Processing helix chain 'b' and resid 149 through 156 Processing helix chain 'b' and resid 157 through 186 removed outlier: 3.994A pdb=" N THR b 166 " --> pdb=" O GLN b 162 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU b 167 " --> pdb=" O MET b 163 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN b 168 " --> pdb=" O SER b 164 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG b 174 " --> pdb=" O LEU b 170 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASP b 176 " --> pdb=" O SER b 172 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER b 179 " --> pdb=" O SER b 175 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N TYR b 182 " --> pdb=" O GLN b 178 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE b 185 " --> pdb=" O GLN b 181 " (cutoff:3.500A) 2156 hydrogen bonds defined for protein. 6468 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 10.29 Time building geometry restraints manager: 15.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 12241 1.34 - 1.45: 5336 1.45 - 1.57: 18515 1.57 - 1.69: 0 1.69 - 1.81: 392 Bond restraints: 36484 Sorted by residual: bond pdb=" CB GLN G 181 " pdb=" CG GLN G 181 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.14e+00 bond pdb=" CB GLN Q 181 " pdb=" CG GLN Q 181 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.12e+00 bond pdb=" CB GLN C 181 " pdb=" CG GLN C 181 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.10e+00 bond pdb=" CB GLN V 181 " pdb=" CG GLN V 181 " ideal model delta sigma weight residual 1.520 1.477 0.043 3.00e-02 1.11e+03 2.10e+00 bond pdb=" CB GLN W 181 " pdb=" CG GLN W 181 " ideal model delta sigma weight residual 1.520 1.477 0.043 3.00e-02 1.11e+03 2.09e+00 ... (remaining 36479 not shown) Histogram of bond angle deviations from ideal: 100.08 - 105.82: 409 105.82 - 111.55: 15994 111.55 - 117.29: 9397 117.29 - 123.02: 22140 123.02 - 128.76: 1340 Bond angle restraints: 49280 Sorted by residual: angle pdb=" C SER A 121 " pdb=" N GLY A 122 " pdb=" CA GLY A 122 " ideal model delta sigma weight residual 121.41 127.38 -5.97 1.96e+00 2.60e-01 9.28e+00 angle pdb=" C SER Y 121 " pdb=" N GLY Y 122 " pdb=" CA GLY Y 122 " ideal model delta sigma weight residual 121.41 127.37 -5.96 1.96e+00 2.60e-01 9.26e+00 angle pdb=" C SER V 121 " pdb=" N GLY V 122 " pdb=" CA GLY V 122 " ideal model delta sigma weight residual 121.41 127.36 -5.95 1.96e+00 2.60e-01 9.21e+00 angle pdb=" C SER B 121 " pdb=" N GLY B 122 " pdb=" CA GLY B 122 " ideal model delta sigma weight residual 121.41 127.35 -5.94 1.96e+00 2.60e-01 9.17e+00 angle pdb=" C SER O 121 " pdb=" N GLY O 122 " pdb=" CA GLY O 122 " ideal model delta sigma weight residual 121.41 127.34 -5.93 1.96e+00 2.60e-01 9.16e+00 ... (remaining 49275 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.08: 19399 16.08 - 32.16: 2693 32.16 - 48.23: 504 48.23 - 64.31: 56 64.31 - 80.39: 112 Dihedral angle restraints: 22764 sinusoidal: 8680 harmonic: 14084 Sorted by residual: dihedral pdb=" CA GLY L 122 " pdb=" C GLY L 122 " pdb=" N ILE L 123 " pdb=" CA ILE L 123 " ideal model delta harmonic sigma weight residual -180.00 -156.39 -23.61 0 5.00e+00 4.00e-02 2.23e+01 dihedral pdb=" CA GLY O 122 " pdb=" C GLY O 122 " pdb=" N ILE O 123 " pdb=" CA ILE O 123 " ideal model delta harmonic sigma weight residual -180.00 -156.40 -23.60 0 5.00e+00 4.00e-02 2.23e+01 dihedral pdb=" CA GLY I 122 " pdb=" C GLY I 122 " pdb=" N ILE I 123 " pdb=" CA ILE I 123 " ideal model delta harmonic sigma weight residual -180.00 -156.41 -23.59 0 5.00e+00 4.00e-02 2.23e+01 ... (remaining 22761 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 2534 0.031 - 0.061: 2186 0.061 - 0.092: 816 0.092 - 0.122: 316 0.122 - 0.153: 56 Chirality restraints: 5908 Sorted by residual: chirality pdb=" CA ILE U 120 " pdb=" N ILE U 120 " pdb=" C ILE U 120 " pdb=" CB ILE U 120 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.86e-01 chirality pdb=" CA ILE Q 120 " pdb=" N ILE Q 120 " pdb=" C ILE Q 120 " pdb=" CB ILE Q 120 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.85e-01 chirality pdb=" CA ILE W 120 " pdb=" N ILE W 120 " pdb=" C ILE W 120 " pdb=" CB ILE W 120 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.85e-01 ... (remaining 5905 not shown) Planarity restraints: 6468 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP B 113 " -0.038 5.00e-02 4.00e+02 5.77e-02 5.32e+00 pdb=" N PRO B 114 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO B 114 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO B 114 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP Z 113 " -0.038 5.00e-02 4.00e+02 5.75e-02 5.30e+00 pdb=" N PRO Z 114 " 0.100 5.00e-02 4.00e+02 pdb=" CA PRO Z 114 " -0.029 5.00e-02 4.00e+02 pdb=" CD PRO Z 114 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP P 113 " 0.038 5.00e-02 4.00e+02 5.75e-02 5.30e+00 pdb=" N PRO P 114 " -0.099 5.00e-02 4.00e+02 pdb=" CA PRO P 114 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO P 114 " 0.033 5.00e-02 4.00e+02 ... (remaining 6465 not shown) Histogram of nonbonded interaction distances: 1.83 - 2.44: 203 2.44 - 3.06: 21689 3.06 - 3.67: 53868 3.67 - 4.29: 77477 4.29 - 4.90: 124112 Nonbonded interactions: 277349 Sorted by model distance: nonbonded pdb=" CD LYS E 72 " pdb=" O LEU X 24 " model vdw 1.827 3.440 nonbonded pdb=" O LEU A 24 " pdb=" CD LYS F 72 " model vdw 1.827 3.440 nonbonded pdb=" O LEU E 24 " pdb=" CD LYS J 72 " model vdw 1.827 3.440 nonbonded pdb=" O LEU H 24 " pdb=" CD LYS M 72 " model vdw 1.827 3.440 nonbonded pdb=" O LEU Q 24 " pdb=" CD LYS V 72 " model vdw 1.828 3.440 ... (remaining 277344 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 5.530 Check model and map are aligned: 0.570 Set scattering table: 0.320 Process input model: 89.820 Find NCS groups from input model: 2.670 Set up NCS constraints: 0.380 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 103.370 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.051 36484 Z= 0.571 Angle : 0.920 5.971 49280 Z= 0.521 Chirality : 0.049 0.153 5908 Planarity : 0.006 0.058 6468 Dihedral : 15.869 80.388 13580 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 16.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.69 % Favored : 92.31 % Rotamer: Outliers : 1.39 % Allowed : 8.53 % Favored : 90.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.33 (0.08), residues: 4732 helix: -4.26 (0.04), residues: 3444 sheet: None (None), residues: 0 loop : -3.17 (0.15), residues: 1288 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.006 0.002 PHE U 49 TYR 0.006 0.002 TYR H 110 ARG 0.003 0.001 ARG N 115 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2482 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 2426 time to evaluate : 4.528 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 33 ILE cc_start: 0.9203 (mt) cc_final: 0.8621 (mt) REVERT: A 37 ASN cc_start: 0.9291 (m-40) cc_final: 0.8377 (m110) REVERT: A 48 MET cc_start: 0.8706 (tmm) cc_final: 0.8397 (tmm) REVERT: A 52 MET cc_start: 0.8989 (mtp) cc_final: 0.8658 (ttm) REVERT: A 53 TYR cc_start: 0.9340 (t80) cc_final: 0.9108 (t80) REVERT: A 82 ASN cc_start: 0.8515 (m-40) cc_final: 0.7895 (m-40) REVERT: A 112 ASN cc_start: 0.8673 (m-40) cc_final: 0.8364 (p0) REVERT: A 147 ASN cc_start: 0.9016 (m-40) cc_final: 0.8785 (m-40) REVERT: A 162 GLN cc_start: 0.8427 (tm-30) cc_final: 0.7562 (mp10) REVERT: A 168 ASN cc_start: 0.8813 (t0) cc_final: 0.8493 (t0) REVERT: A 183 ARG cc_start: 0.8994 (mtm-85) cc_final: 0.8509 (mtp180) REVERT: A 189 SER cc_start: 0.8541 (p) cc_final: 0.8293 (m) REVERT: B 43 GLN cc_start: 0.9108 (mm-40) cc_final: 0.8665 (mm-40) REVERT: B 75 THR cc_start: 0.9239 (OUTLIER) cc_final: 0.9002 (p) REVERT: B 76 THR cc_start: 0.8790 (p) cc_final: 0.8185 (p) REVERT: B 78 GLN cc_start: 0.8547 (pt0) cc_final: 0.8162 (pt0) REVERT: B 79 LYS cc_start: 0.9333 (tttp) cc_final: 0.9079 (ttpp) REVERT: B 82 ASN cc_start: 0.8949 (m-40) cc_final: 0.8496 (m110) REVERT: B 90 ASP cc_start: 0.8183 (m-30) cc_final: 0.7851 (m-30) REVERT: B 157 GLN cc_start: 0.9161 (tp-100) cc_final: 0.8512 (tp40) REVERT: B 158 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8738 (tp) REVERT: B 162 GLN cc_start: 0.8349 (tm-30) cc_final: 0.7357 (mp10) REVERT: B 174 ARG cc_start: 0.8759 (ttt180) cc_final: 0.8538 (ttp-170) REVERT: B 182 TYR cc_start: 0.9192 (t80) cc_final: 0.8705 (t80) REVERT: C 48 MET cc_start: 0.8460 (tmm) cc_final: 0.8136 (tmm) REVERT: C 82 ASN cc_start: 0.8695 (m-40) cc_final: 0.8471 (m110) REVERT: C 92 GLN cc_start: 0.7867 (tt0) cc_final: 0.6667 (tm-30) REVERT: C 113 ASP cc_start: 0.7160 (m-30) cc_final: 0.6037 (m-30) REVERT: C 135 LEU cc_start: 0.8202 (mt) cc_final: 0.7887 (mm) REVERT: C 162 GLN cc_start: 0.8856 (tm-30) cc_final: 0.8625 (tt0) REVERT: C 189 SER cc_start: 0.8610 (p) cc_final: 0.8287 (m) REVERT: D 46 ILE cc_start: 0.9189 (mt) cc_final: 0.8874 (mt) REVERT: D 53 TYR cc_start: 0.9336 (t80) cc_final: 0.8530 (t80) REVERT: D 57 SER cc_start: 0.9347 (t) cc_final: 0.9088 (p) REVERT: D 73 GLU cc_start: 0.8478 (tt0) cc_final: 0.8146 (tt0) REVERT: D 87 LYS cc_start: 0.8845 (mmtt) cc_final: 0.8574 (mmmt) REVERT: D 90 ASP cc_start: 0.8420 (m-30) cc_final: 0.8192 (m-30) REVERT: D 92 GLN cc_start: 0.8266 (tt0) cc_final: 0.7431 (tm-30) REVERT: D 113 ASP cc_start: 0.8199 (m-30) cc_final: 0.7680 (m-30) REVERT: D 142 ILE cc_start: 0.9228 (tt) cc_final: 0.8966 (tt) REVERT: D 157 GLN cc_start: 0.9320 (tp-100) cc_final: 0.8970 (tp40) REVERT: D 159 GLU cc_start: 0.7653 (pt0) cc_final: 0.7363 (pt0) REVERT: E 51 TYR cc_start: 0.8845 (t80) cc_final: 0.8364 (t80) REVERT: E 61 ILE cc_start: 0.9157 (mt) cc_final: 0.8736 (mt) REVERT: E 64 PHE cc_start: 0.9600 (m-10) cc_final: 0.9128 (m-80) REVERT: E 67 MET cc_start: 0.8697 (mtp) cc_final: 0.8447 (mtp) REVERT: E 72 LYS cc_start: 0.8254 (ttpp) cc_final: 0.8008 (ttpt) REVERT: E 96 ASP cc_start: 0.8366 (t0) cc_final: 0.7506 (p0) REVERT: E 108 ILE cc_start: 0.9320 (mt) cc_final: 0.8999 (mp) REVERT: E 111 ILE cc_start: 0.8934 (mt) cc_final: 0.8718 (mt) REVERT: E 113 ASP cc_start: 0.7489 (m-30) cc_final: 0.6867 (m-30) REVERT: E 142 ILE cc_start: 0.9149 (tt) cc_final: 0.8899 (tt) REVERT: E 165 ASN cc_start: 0.9121 (m-40) cc_final: 0.8860 (m-40) REVERT: E 168 ASN cc_start: 0.8868 (t0) cc_final: 0.8594 (t0) REVERT: F 29 LYS cc_start: 0.9283 (tttt) cc_final: 0.8961 (ttmt) REVERT: F 35 LEU cc_start: 0.9323 (tp) cc_final: 0.8922 (tt) REVERT: F 54 GLN cc_start: 0.7289 (tt0) cc_final: 0.6642 (tt0) REVERT: F 58 ASP cc_start: 0.8221 (m-30) cc_final: 0.7744 (m-30) REVERT: F 73 GLU cc_start: 0.8360 (tt0) cc_final: 0.8141 (tt0) REVERT: F 80 MET cc_start: 0.8300 (mmt) cc_final: 0.8063 (mmm) REVERT: F 88 ILE cc_start: 0.9270 (mt) cc_final: 0.8884 (mt) REVERT: F 90 ASP cc_start: 0.8191 (m-30) cc_final: 0.7906 (m-30) REVERT: F 108 ILE cc_start: 0.9252 (mt) cc_final: 0.8918 (pt) REVERT: F 113 ASP cc_start: 0.8032 (m-30) cc_final: 0.7368 (m-30) REVERT: F 142 ILE cc_start: 0.9359 (tt) cc_final: 0.9065 (tt) REVERT: F 157 GLN cc_start: 0.9251 (tp-100) cc_final: 0.8963 (tp40) REVERT: F 159 GLU cc_start: 0.7980 (pt0) cc_final: 0.7671 (pt0) REVERT: F 174 ARG cc_start: 0.8625 (ttt180) cc_final: 0.8177 (mtp180) REVERT: G 53 TYR cc_start: 0.9535 (t80) cc_final: 0.8354 (t80) REVERT: G 54 GLN cc_start: 0.7801 (tt0) cc_final: 0.7561 (tt0) REVERT: G 68 ASN cc_start: 0.9116 (t0) cc_final: 0.8873 (t0) REVERT: G 69 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7894 (mm-30) REVERT: G 83 LEU cc_start: 0.8920 (mt) cc_final: 0.8580 (mp) REVERT: G 96 ASP cc_start: 0.8822 (t0) cc_final: 0.8572 (t0) REVERT: G 113 ASP cc_start: 0.7949 (m-30) cc_final: 0.7136 (m-30) REVERT: G 120 ILE cc_start: 0.6812 (mm) cc_final: 0.6479 (mm) REVERT: G 142 ILE cc_start: 0.8928 (tt) cc_final: 0.8571 (tt) REVERT: G 162 GLN cc_start: 0.8768 (tm-30) cc_final: 0.8065 (tm-30) REVERT: G 168 ASN cc_start: 0.9132 (t0) cc_final: 0.8923 (t0) REVERT: G 188 ILE cc_start: 0.9427 (mt) cc_final: 0.9192 (mt) REVERT: G 189 SER cc_start: 0.8713 (p) cc_final: 0.8498 (p) REVERT: H 24 LEU cc_start: 0.8792 (mt) cc_final: 0.8454 (mt) REVERT: H 30 ASP cc_start: 0.8224 (p0) cc_final: 0.7955 (p0) REVERT: H 34 ASP cc_start: 0.8285 (m-30) cc_final: 0.8034 (m-30) REVERT: H 48 MET cc_start: 0.8338 (tmm) cc_final: 0.7893 (tmm) REVERT: H 52 MET cc_start: 0.9023 (mtp) cc_final: 0.8787 (ttm) REVERT: H 63 LYS cc_start: 0.9169 (tptt) cc_final: 0.8824 (tppt) REVERT: H 87 LYS cc_start: 0.8850 (mmtt) cc_final: 0.8403 (mmmt) REVERT: H 96 ASP cc_start: 0.8258 (t0) cc_final: 0.8040 (t0) REVERT: H 108 ILE cc_start: 0.9315 (mt) cc_final: 0.9048 (pt) REVERT: H 113 ASP cc_start: 0.7217 (m-30) cc_final: 0.6918 (m-30) REVERT: H 142 ILE cc_start: 0.9215 (tt) cc_final: 0.8982 (tt) REVERT: H 147 ASN cc_start: 0.9282 (m-40) cc_final: 0.8928 (m-40) REVERT: H 159 GLU cc_start: 0.7962 (pt0) cc_final: 0.7363 (pt0) REVERT: H 162 GLN cc_start: 0.8761 (tm-30) cc_final: 0.8559 (tm-30) REVERT: H 165 ASN cc_start: 0.9244 (m-40) cc_final: 0.8890 (m110) REVERT: H 174 ARG cc_start: 0.8660 (ttt180) cc_final: 0.8430 (mtp-110) REVERT: H 175 SER cc_start: 0.9569 (p) cc_final: 0.9224 (t) REVERT: I 48 MET cc_start: 0.9066 (tmm) cc_final: 0.8217 (tmm) REVERT: I 64 PHE cc_start: 0.9466 (m-10) cc_final: 0.9243 (m-80) REVERT: I 68 ASN cc_start: 0.8979 (t0) cc_final: 0.8207 (t0) REVERT: I 69 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7899 (mm-30) REVERT: I 72 LYS cc_start: 0.9076 (ttpp) cc_final: 0.8548 (ttpp) REVERT: I 78 GLN cc_start: 0.8707 (pt0) cc_final: 0.8289 (pt0) REVERT: I 82 ASN cc_start: 0.9085 (m-40) cc_final: 0.8522 (m-40) REVERT: I 154 ASN cc_start: 0.9323 (m-40) cc_final: 0.8835 (m-40) REVERT: I 162 GLN cc_start: 0.8973 (tm-30) cc_final: 0.7996 (tm-30) REVERT: I 168 ASN cc_start: 0.9086 (t0) cc_final: 0.8586 (t0) REVERT: I 188 ILE cc_start: 0.9472 (mt) cc_final: 0.9258 (mt) REVERT: J 34 ASP cc_start: 0.8534 (m-30) cc_final: 0.8277 (m-30) REVERT: J 43 GLN cc_start: 0.9104 (mm-40) cc_final: 0.8521 (mm110) REVERT: J 47 LEU cc_start: 0.9593 (tp) cc_final: 0.9079 (tp) REVERT: J 53 TYR cc_start: 0.9596 (t80) cc_final: 0.9371 (t80) REVERT: J 60 SER cc_start: 0.9357 (m) cc_final: 0.8595 (t) REVERT: J 85 ASP cc_start: 0.8886 (m-30) cc_final: 0.8435 (m-30) REVERT: J 108 ILE cc_start: 0.9432 (mt) cc_final: 0.8970 (pt) REVERT: J 113 ASP cc_start: 0.6893 (m-30) cc_final: 0.6170 (m-30) REVERT: J 139 LYS cc_start: 0.8379 (ttpp) cc_final: 0.8106 (ttpp) REVERT: J 155 ASN cc_start: 0.9039 (m-40) cc_final: 0.8746 (m110) REVERT: J 162 GLN cc_start: 0.8954 (tm-30) cc_final: 0.8293 (tm-30) REVERT: J 181 GLN cc_start: 0.8377 (tt0) cc_final: 0.7701 (tt0) REVERT: K 54 GLN cc_start: 0.7953 (tt0) cc_final: 0.7663 (tt0) REVERT: K 63 LYS cc_start: 0.9304 (tptt) cc_final: 0.8964 (tppt) REVERT: K 69 GLU cc_start: 0.8370 (mm-30) cc_final: 0.7798 (mm-30) REVERT: K 72 LYS cc_start: 0.8712 (ttpp) cc_final: 0.8427 (ttpp) REVERT: K 82 ASN cc_start: 0.9182 (m-40) cc_final: 0.8766 (m-40) REVERT: K 113 ASP cc_start: 0.6758 (m-30) cc_final: 0.6228 (m-30) REVERT: K 139 LYS cc_start: 0.8925 (ttpp) cc_final: 0.8696 (ttpp) REVERT: K 150 THR cc_start: 0.9175 (p) cc_final: 0.8881 (t) REVERT: K 154 ASN cc_start: 0.9131 (m-40) cc_final: 0.8792 (m-40) REVERT: K 159 GLU cc_start: 0.8026 (pt0) cc_final: 0.7586 (pt0) REVERT: K 168 ASN cc_start: 0.9371 (t0) cc_final: 0.9150 (t0) REVERT: K 174 ARG cc_start: 0.8936 (ttt180) cc_final: 0.8560 (ttt180) REVERT: K 176 ASP cc_start: 0.8486 (m-30) cc_final: 0.8156 (m-30) REVERT: L 24 LEU cc_start: 0.8583 (mt) cc_final: 0.8350 (mt) REVERT: L 30 ASP cc_start: 0.8405 (p0) cc_final: 0.8137 (p0) REVERT: L 34 ASP cc_start: 0.8077 (m-30) cc_final: 0.7810 (m-30) REVERT: L 38 LYS cc_start: 0.9197 (tttm) cc_final: 0.8991 (ttmm) REVERT: L 47 LEU cc_start: 0.9394 (tp) cc_final: 0.9159 (tp) REVERT: L 53 TYR cc_start: 0.9477 (t80) cc_final: 0.9250 (t80) REVERT: L 73 GLU cc_start: 0.8105 (tt0) cc_final: 0.7753 (tt0) REVERT: L 113 ASP cc_start: 0.7790 (m-30) cc_final: 0.7325 (m-30) REVERT: L 118 ILE cc_start: 0.8478 (mt) cc_final: 0.8144 (tp) REVERT: L 137 THR cc_start: 0.9051 (t) cc_final: 0.8844 (t) REVERT: L 148 ASN cc_start: 0.9061 (p0) cc_final: 0.8702 (p0) REVERT: L 157 GLN cc_start: 0.9089 (tp-100) cc_final: 0.8557 (tp40) REVERT: L 163 MET cc_start: 0.8826 (ptp) cc_final: 0.8626 (ptp) REVERT: L 174 ARG cc_start: 0.8806 (ttt180) cc_final: 0.8397 (ttp80) REVERT: L 181 GLN cc_start: 0.8377 (tt0) cc_final: 0.8145 (tt0) REVERT: M 29 LYS cc_start: 0.9312 (tttt) cc_final: 0.9091 (ttmm) REVERT: M 35 LEU cc_start: 0.9644 (tp) cc_final: 0.9003 (tt) REVERT: M 38 LYS cc_start: 0.8900 (tttm) cc_final: 0.8693 (ttmm) REVERT: M 48 MET cc_start: 0.8636 (tmm) cc_final: 0.8417 (tmm) REVERT: M 52 MET cc_start: 0.8776 (mtp) cc_final: 0.8517 (mtp) REVERT: M 54 GLN cc_start: 0.7537 (tt0) cc_final: 0.7321 (tt0) REVERT: M 73 GLU cc_start: 0.8140 (tt0) cc_final: 0.7817 (tt0) REVERT: M 113 ASP cc_start: 0.6541 (m-30) cc_final: 0.6128 (m-30) REVERT: M 135 LEU cc_start: 0.8184 (mt) cc_final: 0.7938 (mp) REVERT: M 137 THR cc_start: 0.8716 (t) cc_final: 0.8502 (t) REVERT: M 157 GLN cc_start: 0.9403 (tp-100) cc_final: 0.9121 (tp40) REVERT: M 162 GLN cc_start: 0.9136 (tm-30) cc_final: 0.8024 (tm-30) REVERT: M 169 LEU cc_start: 0.9397 (mt) cc_final: 0.8922 (mt) REVERT: N 43 GLN cc_start: 0.9373 (mm-40) cc_final: 0.9151 (mm110) REVERT: N 47 LEU cc_start: 0.9310 (tp) cc_final: 0.9110 (tp) REVERT: N 53 TYR cc_start: 0.9667 (t80) cc_final: 0.9196 (t80) REVERT: N 60 SER cc_start: 0.9289 (m) cc_final: 0.8490 (t) REVERT: N 64 PHE cc_start: 0.9602 (m-10) cc_final: 0.9214 (m-80) REVERT: N 66 ASP cc_start: 0.9008 (m-30) cc_final: 0.8615 (m-30) REVERT: N 87 LYS cc_start: 0.8780 (mmtt) cc_final: 0.8284 (mmmt) REVERT: N 88 ILE cc_start: 0.9298 (mt) cc_final: 0.9097 (mt) REVERT: N 90 ASP cc_start: 0.7848 (m-30) cc_final: 0.7531 (m-30) REVERT: N 115 ARG cc_start: 0.7489 (mmt-90) cc_final: 0.7174 (tpp-160) REVERT: N 142 ILE cc_start: 0.8903 (tt) cc_final: 0.8662 (tt) REVERT: N 147 ASN cc_start: 0.8996 (m-40) cc_final: 0.8460 (t0) REVERT: N 161 GLN cc_start: 0.8580 (tt0) cc_final: 0.8143 (tt0) REVERT: N 162 GLN cc_start: 0.8883 (tm-30) cc_final: 0.8620 (tm-30) REVERT: N 174 ARG cc_start: 0.8595 (ttt180) cc_final: 0.8261 (ttp80) REVERT: N 177 MET cc_start: 0.8981 (mmm) cc_final: 0.8744 (tpp) REVERT: O 48 MET cc_start: 0.8328 (tmm) cc_final: 0.8042 (tmm) REVERT: O 52 MET cc_start: 0.8730 (mtp) cc_final: 0.7896 (mtp) REVERT: O 113 ASP cc_start: 0.7110 (m-30) cc_final: 0.6899 (m-30) REVERT: O 136 GLN cc_start: 0.8608 (tp40) cc_final: 0.8303 (tp40) REVERT: O 137 THR cc_start: 0.8450 (t) cc_final: 0.8080 (t) REVERT: O 147 ASN cc_start: 0.9054 (m-40) cc_final: 0.8818 (m-40) REVERT: P 29 LYS cc_start: 0.9378 (tttt) cc_final: 0.9110 (ttmt) REVERT: P 30 ASP cc_start: 0.8580 (p0) cc_final: 0.8011 (p0) REVERT: P 46 ILE cc_start: 0.9447 (mt) cc_final: 0.9176 (mt) REVERT: P 52 MET cc_start: 0.8865 (mtp) cc_final: 0.8583 (ttm) REVERT: P 53 TYR cc_start: 0.9514 (t80) cc_final: 0.9204 (t80) REVERT: P 54 GLN cc_start: 0.8524 (tt0) cc_final: 0.8254 (tt0) REVERT: P 60 SER cc_start: 0.9457 (m) cc_final: 0.9077 (m) REVERT: P 67 MET cc_start: 0.9107 (mtp) cc_final: 0.8715 (mtm) REVERT: P 69 GLU cc_start: 0.8372 (mm-30) cc_final: 0.8007 (mm-30) REVERT: P 80 MET cc_start: 0.8829 (mmt) cc_final: 0.8544 (mmm) REVERT: P 87 LYS cc_start: 0.8871 (mmtt) cc_final: 0.8636 (mmmt) REVERT: P 88 ILE cc_start: 0.9094 (mt) cc_final: 0.8748 (mt) REVERT: P 161 GLN cc_start: 0.9062 (tt0) cc_final: 0.8733 (tt0) REVERT: Q 31 ASP cc_start: 0.8654 (t0) cc_final: 0.8447 (t0) REVERT: Q 63 LYS cc_start: 0.9424 (tptt) cc_final: 0.9066 (tptm) REVERT: Q 78 GLN cc_start: 0.9173 (pt0) cc_final: 0.8972 (pt0) REVERT: Q 79 LYS cc_start: 0.8970 (tttp) cc_final: 0.8745 (tttt) REVERT: Q 92 GLN cc_start: 0.8103 (tt0) cc_final: 0.7526 (pp30) REVERT: Q 136 GLN cc_start: 0.8577 (tp40) cc_final: 0.8256 (mm110) REVERT: Q 142 ILE cc_start: 0.9215 (tt) cc_final: 0.9007 (tt) REVERT: Q 162 GLN cc_start: 0.9016 (tm-30) cc_final: 0.8598 (tm-30) REVERT: R 30 ASP cc_start: 0.8545 (p0) cc_final: 0.8293 (p0) REVERT: R 46 ILE cc_start: 0.9324 (mt) cc_final: 0.9096 (mt) REVERT: R 48 MET cc_start: 0.8500 (tmm) cc_final: 0.7814 (tmm) REVERT: R 67 MET cc_start: 0.9130 (mtp) cc_final: 0.8796 (mtp) REVERT: R 85 ASP cc_start: 0.9327 (m-30) cc_final: 0.9111 (m-30) REVERT: R 87 LYS cc_start: 0.9000 (mmtt) cc_final: 0.8628 (mmmt) REVERT: R 88 ILE cc_start: 0.9055 (mt) cc_final: 0.8513 (mt) REVERT: R 90 ASP cc_start: 0.8011 (m-30) cc_final: 0.7733 (m-30) REVERT: R 107 VAL cc_start: 0.8435 (m) cc_final: 0.8206 (m) REVERT: R 118 ILE cc_start: 0.8428 (mt) cc_final: 0.8220 (mt) REVERT: R 142 ILE cc_start: 0.9125 (tt) cc_final: 0.8830 (tt) REVERT: R 157 GLN cc_start: 0.9272 (tp-100) cc_final: 0.9064 (tp-100) REVERT: R 158 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.8964 (mm) REVERT: R 174 ARG cc_start: 0.8677 (ttt180) cc_final: 0.8412 (ttt-90) REVERT: R 180 LEU cc_start: 0.9493 (tp) cc_final: 0.9198 (tp) REVERT: S 29 LYS cc_start: 0.9091 (tttt) cc_final: 0.8767 (tttm) REVERT: S 30 ASP cc_start: 0.8805 (p0) cc_final: 0.8472 (p0) REVERT: S 52 MET cc_start: 0.8987 (mtp) cc_final: 0.8652 (mtm) REVERT: S 69 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7593 (mm-30) REVERT: S 96 ASP cc_start: 0.8240 (t0) cc_final: 0.7460 (t0) REVERT: S 113 ASP cc_start: 0.7513 (m-30) cc_final: 0.7053 (m-30) REVERT: S 116 ASN cc_start: 0.8970 (p0) cc_final: 0.8717 (p0) REVERT: S 142 ILE cc_start: 0.9112 (tt) cc_final: 0.8882 (tt) REVERT: S 148 ASN cc_start: 0.8997 (p0) cc_final: 0.8717 (p0) REVERT: S 159 GLU cc_start: 0.7916 (pt0) cc_final: 0.7700 (pt0) REVERT: S 176 ASP cc_start: 0.8504 (m-30) cc_final: 0.8098 (m-30) REVERT: T 27 MET cc_start: 0.8222 (mtp) cc_final: 0.7798 (ttm) REVERT: T 43 GLN cc_start: 0.9348 (mm-40) cc_final: 0.9103 (mm-40) REVERT: T 59 LEU cc_start: 0.9793 (tp) cc_final: 0.9495 (tp) REVERT: T 63 LYS cc_start: 0.9600 (tptt) cc_final: 0.9219 (tptt) REVERT: T 80 MET cc_start: 0.8443 (mmt) cc_final: 0.8199 (mmp) REVERT: T 139 LYS cc_start: 0.8736 (ttpp) cc_final: 0.8492 (ttpp) REVERT: T 147 ASN cc_start: 0.8622 (m-40) cc_final: 0.8405 (t0) REVERT: T 159 GLU cc_start: 0.8141 (pt0) cc_final: 0.7853 (pt0) REVERT: T 174 ARG cc_start: 0.8811 (ttt180) cc_final: 0.8484 (ttp80) REVERT: T 176 ASP cc_start: 0.7994 (m-30) cc_final: 0.7724 (m-30) REVERT: U 30 ASP cc_start: 0.8509 (p0) cc_final: 0.8217 (p0) REVERT: U 38 LYS cc_start: 0.9003 (tttm) cc_final: 0.8642 (ttmm) REVERT: U 52 MET cc_start: 0.8773 (mtp) cc_final: 0.8363 (mtm) REVERT: U 54 GLN cc_start: 0.7329 (tt0) cc_final: 0.7064 (tt0) REVERT: U 69 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7805 (mm-30) REVERT: U 73 GLU cc_start: 0.8133 (tt0) cc_final: 0.7802 (tt0) REVERT: U 96 ASP cc_start: 0.8148 (t0) cc_final: 0.7645 (t0) REVERT: U 137 THR cc_start: 0.8781 (t) cc_final: 0.8532 (t) REVERT: U 147 ASN cc_start: 0.8878 (m-40) cc_final: 0.8395 (t0) REVERT: U 162 GLN cc_start: 0.8790 (tm-30) cc_final: 0.8382 (tp40) REVERT: U 163 MET cc_start: 0.8302 (ptp) cc_final: 0.7895 (ptp) REVERT: V 27 MET cc_start: 0.8149 (mtp) cc_final: 0.7799 (ttm) REVERT: V 31 ASP cc_start: 0.8791 (t0) cc_final: 0.8380 (t0) REVERT: V 34 ASP cc_start: 0.7925 (m-30) cc_final: 0.7580 (m-30) REVERT: V 48 MET cc_start: 0.8236 (tmm) cc_final: 0.7794 (tmm) REVERT: V 49 PHE cc_start: 0.9545 (m-80) cc_final: 0.9239 (m-10) REVERT: V 54 GLN cc_start: 0.7872 (tt0) cc_final: 0.7487 (tt0) REVERT: V 58 ASP cc_start: 0.8149 (m-30) cc_final: 0.7849 (m-30) REVERT: V 67 MET cc_start: 0.9051 (mtp) cc_final: 0.8724 (mtm) REVERT: V 68 ASN cc_start: 0.9620 (t0) cc_final: 0.9407 (t0) REVERT: V 69 GLU cc_start: 0.8230 (mm-30) cc_final: 0.8011 (mm-30) REVERT: V 72 LYS cc_start: 0.8598 (ttpp) cc_final: 0.8202 (ttpp) REVERT: V 82 ASN cc_start: 0.9445 (m-40) cc_final: 0.9114 (m-40) REVERT: V 96 ASP cc_start: 0.8207 (t0) cc_final: 0.7949 (t70) REVERT: V 135 LEU cc_start: 0.9093 (mt) cc_final: 0.8879 (mp) REVERT: V 139 LYS cc_start: 0.8931 (ttpp) cc_final: 0.8677 (ttpp) REVERT: V 159 GLU cc_start: 0.8062 (pt0) cc_final: 0.7838 (pt0) REVERT: V 165 ASN cc_start: 0.9048 (m-40) cc_final: 0.8778 (m-40) REVERT: V 177 MET cc_start: 0.8697 (mmm) cc_final: 0.8459 (tpp) REVERT: W 38 LYS cc_start: 0.8893 (tttm) cc_final: 0.8505 (ttmm) REVERT: W 68 ASN cc_start: 0.9547 (t0) cc_final: 0.9280 (t0) REVERT: W 69 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7923 (mm-30) REVERT: W 72 LYS cc_start: 0.8588 (ttpp) cc_final: 0.8384 (ttpp) REVERT: W 90 ASP cc_start: 0.7720 (m-30) cc_final: 0.7329 (m-30) REVERT: W 96 ASP cc_start: 0.8216 (t0) cc_final: 0.7854 (t70) REVERT: W 139 LYS cc_start: 0.8865 (ttpp) cc_final: 0.8664 (ttpp) REVERT: W 142 ILE cc_start: 0.9119 (tt) cc_final: 0.8831 (tt) REVERT: W 148 ASN cc_start: 0.9175 (p0) cc_final: 0.8971 (p0) REVERT: W 161 GLN cc_start: 0.9240 (tt0) cc_final: 0.9035 (tt0) REVERT: W 182 TYR cc_start: 0.9077 (t80) cc_final: 0.8826 (t80) REVERT: X 53 TYR cc_start: 0.9160 (t80) cc_final: 0.8562 (t80) REVERT: X 61 ILE cc_start: 0.9414 (mt) cc_final: 0.9084 (tt) REVERT: X 72 LYS cc_start: 0.8604 (ttpp) cc_final: 0.8252 (mmtt) REVERT: X 75 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8746 (p) REVERT: X 90 ASP cc_start: 0.8346 (m-30) cc_final: 0.8058 (m-30) REVERT: X 108 ILE cc_start: 0.9430 (mt) cc_final: 0.8986 (pt) REVERT: X 112 ASN cc_start: 0.8449 (m-40) cc_final: 0.7360 (p0) REVERT: X 113 ASP cc_start: 0.7842 (m-30) cc_final: 0.7352 (m-30) REVERT: X 142 ILE cc_start: 0.9367 (tt) cc_final: 0.8984 (tt) REVERT: X 157 GLN cc_start: 0.9059 (tp-100) cc_final: 0.8697 (tp40) REVERT: X 162 GLN cc_start: 0.7722 (tm-30) cc_final: 0.7283 (mp10) REVERT: X 164 SER cc_start: 0.9544 (p) cc_final: 0.9123 (t) REVERT: X 181 GLN cc_start: 0.8032 (tt0) cc_final: 0.7660 (tt0) REVERT: Y 24 LEU cc_start: 0.8988 (mt) cc_final: 0.8725 (mt) REVERT: Y 30 ASP cc_start: 0.8839 (p0) cc_final: 0.8598 (p0) REVERT: Y 33 ILE cc_start: 0.9456 (mt) cc_final: 0.9061 (mt) REVERT: Y 34 ASP cc_start: 0.8494 (m-30) cc_final: 0.8146 (m-30) REVERT: Y 37 ASN cc_start: 0.9205 (m-40) cc_final: 0.8968 (m110) REVERT: Y 43 GLN cc_start: 0.9547 (mm-40) cc_final: 0.9188 (mm110) REVERT: Y 52 MET cc_start: 0.8950 (mtp) cc_final: 0.8741 (ttm) REVERT: Y 54 GLN cc_start: 0.6812 (tt0) cc_final: 0.6401 (tt0) REVERT: Y 58 ASP cc_start: 0.7926 (m-30) cc_final: 0.7647 (m-30) REVERT: Y 123 ILE cc_start: 0.8847 (mt) cc_final: 0.8580 (mm) REVERT: Y 148 ASN cc_start: 0.9122 (p0) cc_final: 0.8912 (p0) REVERT: Y 182 TYR cc_start: 0.9067 (t80) cc_final: 0.8802 (t80) REVERT: Z 30 ASP cc_start: 0.8670 (p0) cc_final: 0.8138 (p0) REVERT: Z 34 ASP cc_start: 0.8197 (m-30) cc_final: 0.7841 (m-30) REVERT: Z 63 LYS cc_start: 0.9503 (tptt) cc_final: 0.9268 (tppt) REVERT: Z 69 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8171 (mm-30) REVERT: Z 73 GLU cc_start: 0.8427 (tt0) cc_final: 0.8084 (tt0) REVERT: Z 87 LYS cc_start: 0.9191 (mmtt) cc_final: 0.8990 (mmmt) REVERT: Z 90 ASP cc_start: 0.8245 (m-30) cc_final: 0.8018 (m-30) REVERT: Z 96 ASP cc_start: 0.8312 (t0) cc_final: 0.8091 (t0) REVERT: Z 123 ILE cc_start: 0.9105 (mt) cc_final: 0.8851 (mm) REVERT: Z 142 ILE cc_start: 0.8886 (tt) cc_final: 0.8607 (tt) REVERT: Z 174 ARG cc_start: 0.8711 (ttt180) cc_final: 0.8310 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8467 (tt0) cc_final: 0.8174 (tt0) REVERT: a 31 ASP cc_start: 0.8608 (t0) cc_final: 0.7740 (t0) REVERT: a 34 ASP cc_start: 0.8150 (m-30) cc_final: 0.7836 (m-30) REVERT: a 37 ASN cc_start: 0.8909 (m-40) cc_final: 0.8411 (m110) REVERT: a 43 GLN cc_start: 0.9413 (mm-40) cc_final: 0.9128 (mm110) REVERT: a 52 MET cc_start: 0.8824 (mtp) cc_final: 0.8369 (ttm) REVERT: a 60 SER cc_start: 0.9399 (m) cc_final: 0.8928 (p) REVERT: a 85 ASP cc_start: 0.8786 (m-30) cc_final: 0.8506 (t0) REVERT: a 113 ASP cc_start: 0.8292 (m-30) cc_final: 0.7967 (t70) REVERT: b 42 PHE cc_start: 0.9087 (m-80) cc_final: 0.8841 (m-80) REVERT: b 72 LYS cc_start: 0.8656 (ttpp) cc_final: 0.8325 (ttpp) REVERT: b 83 LEU cc_start: 0.8752 (mt) cc_final: 0.8430 (mp) REVERT: b 90 ASP cc_start: 0.8531 (m-30) cc_final: 0.8319 (m-30) REVERT: b 103 LEU cc_start: 0.7892 (mt) cc_final: 0.7109 (mt) REVERT: b 149 LEU cc_start: 0.9247 (mt) cc_final: 0.9043 (mp) REVERT: b 174 ARG cc_start: 0.8452 (ttt180) cc_final: 0.8055 (ttt-90) outliers start: 56 outliers final: 37 residues processed: 2452 average time/residue: 0.4255 time to fit residues: 1725.1679 Evaluate side-chains 2014 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 1973 time to evaluate : 4.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 75 THR Chi-restraints excluded: chain A residue 158 LEU Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 158 LEU Chi-restraints excluded: chain E residue 75 THR Chi-restraints excluded: chain E residue 158 LEU Chi-restraints excluded: chain F residue 75 THR Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 158 LEU Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain N residue 75 THR Chi-restraints excluded: chain N residue 158 LEU Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 158 LEU Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 158 LEU Chi-restraints excluded: chain R residue 158 LEU Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 158 LEU Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 75 THR Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 158 LEU Chi-restraints excluded: chain W residue 158 LEU Chi-restraints excluded: chain X residue 75 THR Chi-restraints excluded: chain X residue 158 LEU Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 158 LEU Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 158 LEU Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 158 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 401 optimal weight: 10.0000 chunk 360 optimal weight: 0.7980 chunk 200 optimal weight: 1.9990 chunk 123 optimal weight: 1.9990 chunk 243 optimal weight: 3.9990 chunk 192 optimal weight: 1.9990 chunk 373 optimal weight: 0.9990 chunk 144 optimal weight: 4.9990 chunk 226 optimal weight: 0.9980 chunk 277 optimal weight: 0.9980 chunk 432 optimal weight: 8.9990 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 162 GLN A 178 GLN B 43 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 162 GLN ** C 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 ASN C 162 GLN C 178 GLN ** D 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 82 ASN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 127 ASN ** D 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 43 GLN ** E 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 82 ASN E 155 ASN E 162 GLN E 168 ASN F 82 ASN F 168 ASN ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 ASN G 162 GLN H 43 GLN H 102 GLN H 162 GLN ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 68 ASN I 162 GLN J 43 GLN J 56 GLN J 127 ASN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 168 ASN K 43 GLN K 68 ASN ** K 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 127 ASN K 154 ASN L 54 GLN L 92 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 154 ASN L 161 GLN L 162 GLN ** M 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN M 78 GLN M 154 ASN M 162 GLN ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 43 GLN ** N 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 168 ASN ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN O 78 GLN P 43 GLN ** P 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 154 ASN P 157 GLN Q 43 GLN ** Q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 154 ASN R 43 GLN R 68 ASN ** R 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 161 GLN ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 181 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 154 ASN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 54 GLN T 68 ASN ** T 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 168 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN U 162 GLN V 56 GLN ** V 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 127 ASN V 154 ASN V 168 ASN ** W 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 78 GLN X 43 GLN X 162 GLN Y 43 GLN Y 56 GLN ** Y 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 125 ASN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 43 GLN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 43 GLN ** a 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 165 ASN b 56 GLN b 68 ASN b 154 ASN Total number of N/Q/H flips: 75 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8434 moved from start: 0.3214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 36484 Z= 0.231 Angle : 0.652 7.657 49280 Z= 0.353 Chirality : 0.038 0.178 5908 Planarity : 0.005 0.058 6468 Dihedral : 8.843 82.625 5072 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 9.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.16 % Favored : 92.84 % Rotamer: Outliers : 6.10 % Allowed : 20.93 % Favored : 72.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.13 (0.10), residues: 4732 helix: -1.69 (0.07), residues: 3416 sheet: None (None), residues: 0 loop : -2.70 (0.16), residues: 1316 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.019 0.002 PHE P 64 TYR 0.018 0.001 TYR V 182 ARG 0.004 0.000 ARG U 174 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2449 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 2203 time to evaluate : 4.586 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 ASP cc_start: 0.8869 (OUTLIER) cc_final: 0.8609 (m-30) REVERT: A 33 ILE cc_start: 0.9297 (mt) cc_final: 0.9088 (mt) REVERT: A 37 ASN cc_start: 0.9330 (m-40) cc_final: 0.8591 (m110) REVERT: A 48 MET cc_start: 0.8752 (tmm) cc_final: 0.8407 (tmm) REVERT: A 53 TYR cc_start: 0.9228 (t80) cc_final: 0.8982 (t80) REVERT: A 112 ASN cc_start: 0.8786 (m-40) cc_final: 0.8036 (p0) REVERT: A 147 ASN cc_start: 0.9165 (m-40) cc_final: 0.8884 (m-40) REVERT: A 150 THR cc_start: 0.9343 (p) cc_final: 0.8900 (t) REVERT: A 155 ASN cc_start: 0.9367 (m-40) cc_final: 0.9030 (t0) REVERT: A 162 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.7435 (mp10) REVERT: B 31 ASP cc_start: 0.8772 (OUTLIER) cc_final: 0.8536 (m-30) REVERT: B 48 MET cc_start: 0.8536 (tmm) cc_final: 0.7695 (ttp) REVERT: B 72 LYS cc_start: 0.7352 (OUTLIER) cc_final: 0.7128 (tttt) REVERT: B 82 ASN cc_start: 0.8908 (m-40) cc_final: 0.8498 (m110) REVERT: B 113 ASP cc_start: 0.7354 (m-30) cc_final: 0.6828 (m-30) REVERT: B 157 GLN cc_start: 0.8949 (tp-100) cc_final: 0.8534 (tp40) REVERT: B 162 GLN cc_start: 0.8912 (OUTLIER) cc_final: 0.6294 (mm-40) REVERT: B 169 LEU cc_start: 0.9268 (mt) cc_final: 0.8993 (mt) REVERT: B 182 TYR cc_start: 0.9419 (t80) cc_final: 0.9076 (t80) REVERT: C 48 MET cc_start: 0.8458 (tmm) cc_final: 0.7990 (tmm) REVERT: C 82 ASN cc_start: 0.8442 (m-40) cc_final: 0.7970 (m-40) REVERT: C 85 ASP cc_start: 0.8812 (OUTLIER) cc_final: 0.8595 (t0) REVERT: C 87 LYS cc_start: 0.8212 (mmmt) cc_final: 0.7967 (mmmm) REVERT: C 92 GLN cc_start: 0.8398 (tt0) cc_final: 0.6903 (tm-30) REVERT: C 96 ASP cc_start: 0.7947 (t70) cc_final: 0.7425 (p0) REVERT: C 168 ASN cc_start: 0.9311 (t0) cc_final: 0.8773 (t0) REVERT: D 43 GLN cc_start: 0.9042 (mm-40) cc_final: 0.8801 (mm-40) REVERT: D 48 MET cc_start: 0.8636 (tmm) cc_final: 0.7964 (ttp) REVERT: D 53 TYR cc_start: 0.9253 (t80) cc_final: 0.9044 (t80) REVERT: D 73 GLU cc_start: 0.8491 (tt0) cc_final: 0.8172 (tt0) REVERT: D 92 GLN cc_start: 0.8316 (tt0) cc_final: 0.7475 (tm-30) REVERT: D 142 ILE cc_start: 0.9243 (tt) cc_final: 0.8921 (tt) REVERT: D 162 GLN cc_start: 0.9115 (tm-30) cc_final: 0.8738 (tm-30) REVERT: E 38 LYS cc_start: 0.9155 (tttm) cc_final: 0.8903 (tttp) REVERT: E 54 GLN cc_start: 0.8104 (tt0) cc_final: 0.7800 (tt0) REVERT: E 64 PHE cc_start: 0.9566 (m-10) cc_final: 0.9360 (m-80) REVERT: E 72 LYS cc_start: 0.8616 (ttpp) cc_final: 0.8410 (mtpp) REVERT: E 96 ASP cc_start: 0.8356 (t0) cc_final: 0.7427 (p0) REVERT: E 108 ILE cc_start: 0.9082 (mt) cc_final: 0.8826 (mp) REVERT: E 111 ILE cc_start: 0.8637 (mt) cc_final: 0.8403 (mt) REVERT: E 136 GLN cc_start: 0.8358 (tp40) cc_final: 0.7776 (tp40) REVERT: E 142 ILE cc_start: 0.9181 (tt) cc_final: 0.8915 (tt) REVERT: E 174 ARG cc_start: 0.8723 (ttt-90) cc_final: 0.8348 (ttp80) REVERT: F 27 MET cc_start: 0.8575 (mtp) cc_final: 0.8300 (mtp) REVERT: F 48 MET cc_start: 0.8826 (tmm) cc_final: 0.8520 (tmm) REVERT: F 54 GLN cc_start: 0.7695 (tt0) cc_final: 0.7164 (tt0) REVERT: F 57 SER cc_start: 0.9534 (t) cc_final: 0.9298 (p) REVERT: F 58 ASP cc_start: 0.8041 (m-30) cc_final: 0.7374 (m-30) REVERT: F 80 MET cc_start: 0.8225 (mmt) cc_final: 0.7842 (mmm) REVERT: F 85 ASP cc_start: 0.8031 (m-30) cc_final: 0.7607 (m-30) REVERT: F 113 ASP cc_start: 0.7993 (m-30) cc_final: 0.7585 (m-30) REVERT: F 139 LYS cc_start: 0.8990 (ttpp) cc_final: 0.8581 (ttmm) REVERT: F 142 ILE cc_start: 0.9325 (tt) cc_final: 0.9122 (tt) REVERT: F 148 ASN cc_start: 0.8336 (p0) cc_final: 0.8055 (p0) REVERT: F 174 ARG cc_start: 0.8539 (ttt180) cc_final: 0.8269 (ttp80) REVERT: F 183 ARG cc_start: 0.9103 (mtm-85) cc_final: 0.8385 (mtp180) REVERT: G 53 TYR cc_start: 0.9236 (t80) cc_final: 0.8399 (t80) REVERT: G 54 GLN cc_start: 0.7936 (tt0) cc_final: 0.7680 (tt0) REVERT: G 68 ASN cc_start: 0.9234 (t0) cc_final: 0.8993 (t160) REVERT: G 92 GLN cc_start: 0.8871 (tt0) cc_final: 0.8609 (pt0) REVERT: G 113 ASP cc_start: 0.7838 (m-30) cc_final: 0.6996 (m-30) REVERT: G 142 ILE cc_start: 0.8934 (tt) cc_final: 0.8542 (tt) REVERT: G 181 GLN cc_start: 0.8102 (tt0) cc_final: 0.7732 (tt0) REVERT: G 189 SER cc_start: 0.8766 (p) cc_final: 0.8413 (p) REVERT: H 30 ASP cc_start: 0.8050 (p0) cc_final: 0.7776 (p0) REVERT: H 34 ASP cc_start: 0.8282 (m-30) cc_final: 0.7970 (m-30) REVERT: H 48 MET cc_start: 0.8687 (tmm) cc_final: 0.8400 (ttp) REVERT: H 60 SER cc_start: 0.9352 (m) cc_final: 0.8770 (t) REVERT: H 85 ASP cc_start: 0.8725 (m-30) cc_final: 0.8230 (m-30) REVERT: H 87 LYS cc_start: 0.9113 (mmtt) cc_final: 0.8672 (mmmt) REVERT: H 104 PRO cc_start: 0.8323 (Cg_exo) cc_final: 0.8109 (Cg_endo) REVERT: H 113 ASP cc_start: 0.8000 (m-30) cc_final: 0.7566 (m-30) REVERT: H 142 ILE cc_start: 0.9200 (tt) cc_final: 0.8827 (tt) REVERT: H 174 ARG cc_start: 0.8394 (ttt180) cc_final: 0.8081 (mtp-110) REVERT: I 48 MET cc_start: 0.8653 (tmm) cc_final: 0.8005 (tmm) REVERT: I 92 GLN cc_start: 0.8686 (pt0) cc_final: 0.8365 (pt0) REVERT: I 154 ASN cc_start: 0.8997 (m-40) cc_final: 0.8521 (m-40) REVERT: I 162 GLN cc_start: 0.9363 (OUTLIER) cc_final: 0.8619 (tm-30) REVERT: I 182 TYR cc_start: 0.9407 (t80) cc_final: 0.9048 (t80) REVERT: J 34 ASP cc_start: 0.8289 (m-30) cc_final: 0.8043 (m-30) REVERT: J 47 LEU cc_start: 0.9469 (tp) cc_final: 0.9239 (tp) REVERT: J 61 ILE cc_start: 0.9563 (mt) cc_final: 0.9358 (mp) REVERT: J 72 LYS cc_start: 0.9192 (ttpp) cc_final: 0.8924 (mtpt) REVERT: J 85 ASP cc_start: 0.8565 (m-30) cc_final: 0.7934 (m-30) REVERT: J 108 ILE cc_start: 0.9186 (mt) cc_final: 0.8853 (pt) REVERT: J 113 ASP cc_start: 0.6785 (m-30) cc_final: 0.6294 (m-30) REVERT: J 139 LYS cc_start: 0.8305 (ttpp) cc_final: 0.8022 (ttpp) REVERT: J 162 GLN cc_start: 0.9190 (tm-30) cc_final: 0.8962 (tm-30) REVERT: J 181 GLN cc_start: 0.8528 (tt0) cc_final: 0.7960 (tt0) REVERT: K 33 ILE cc_start: 0.9530 (OUTLIER) cc_final: 0.8985 (mt) REVERT: K 37 ASN cc_start: 0.9237 (m-40) cc_final: 0.8715 (m110) REVERT: K 78 GLN cc_start: 0.8289 (pt0) cc_final: 0.7924 (pt0) REVERT: K 82 ASN cc_start: 0.8928 (m-40) cc_final: 0.8502 (m-40) REVERT: K 113 ASP cc_start: 0.6856 (m-30) cc_final: 0.6171 (m-30) REVERT: K 120 ILE cc_start: 0.6065 (mm) cc_final: 0.5553 (mm) REVERT: K 142 ILE cc_start: 0.8987 (tt) cc_final: 0.8555 (tt) REVERT: K 154 ASN cc_start: 0.9212 (m110) cc_final: 0.8524 (m110) REVERT: K 159 GLU cc_start: 0.7756 (pt0) cc_final: 0.7471 (pt0) REVERT: K 166 THR cc_start: 0.9367 (t) cc_final: 0.9024 (t) REVERT: K 169 LEU cc_start: 0.9355 (mt) cc_final: 0.8967 (mp) REVERT: K 176 ASP cc_start: 0.8267 (m-30) cc_final: 0.7974 (m-30) REVERT: K 188 ILE cc_start: 0.9423 (mt) cc_final: 0.9172 (mt) REVERT: L 30 ASP cc_start: 0.7854 (p0) cc_final: 0.7299 (p0) REVERT: L 38 LYS cc_start: 0.9192 (tttm) cc_final: 0.8831 (ttmm) REVERT: L 43 GLN cc_start: 0.8928 (mm-40) cc_final: 0.8589 (mm110) REVERT: L 47 LEU cc_start: 0.9404 (tp) cc_final: 0.9196 (tp) REVERT: L 58 ASP cc_start: 0.8650 (m-30) cc_final: 0.8348 (m-30) REVERT: L 60 SER cc_start: 0.9526 (m) cc_final: 0.9294 (m) REVERT: L 73 GLU cc_start: 0.7921 (tt0) cc_final: 0.7495 (tt0) REVERT: L 113 ASP cc_start: 0.7590 (m-30) cc_final: 0.7161 (m-30) REVERT: L 118 ILE cc_start: 0.9028 (mt) cc_final: 0.8566 (tp) REVERT: L 137 THR cc_start: 0.9131 (t) cc_final: 0.8912 (t) REVERT: L 148 ASN cc_start: 0.8867 (p0) cc_final: 0.8585 (p0) REVERT: L 174 ARG cc_start: 0.8550 (ttt180) cc_final: 0.8293 (ttp80) REVERT: L 181 GLN cc_start: 0.8448 (tt0) cc_final: 0.8133 (tt0) REVERT: L 182 TYR cc_start: 0.9611 (t80) cc_final: 0.9389 (t80) REVERT: M 29 LYS cc_start: 0.8765 (tttt) cc_final: 0.8467 (ttmm) REVERT: M 31 ASP cc_start: 0.9149 (OUTLIER) cc_final: 0.8737 (m-30) REVERT: M 38 LYS cc_start: 0.9254 (tttm) cc_final: 0.8833 (ttmm) REVERT: M 72 LYS cc_start: 0.9176 (ttpp) cc_final: 0.8879 (ttpp) REVERT: M 87 LYS cc_start: 0.8947 (mmtt) cc_final: 0.8568 (mmmt) REVERT: M 90 ASP cc_start: 0.7866 (m-30) cc_final: 0.7016 (m-30) REVERT: M 113 ASP cc_start: 0.6490 (m-30) cc_final: 0.5974 (m-30) REVERT: M 157 GLN cc_start: 0.9204 (tp-100) cc_final: 0.8967 (tp40) REVERT: M 162 GLN cc_start: 0.9263 (OUTLIER) cc_final: 0.8500 (tm-30) REVERT: M 169 LEU cc_start: 0.9361 (mt) cc_final: 0.8760 (mt) REVERT: M 181 GLN cc_start: 0.8531 (tt0) cc_final: 0.7620 (tt0) REVERT: N 34 ASP cc_start: 0.7730 (m-30) cc_final: 0.7517 (t0) REVERT: N 54 GLN cc_start: 0.7748 (tt0) cc_final: 0.7423 (tt0) REVERT: N 87 LYS cc_start: 0.8546 (mmtt) cc_final: 0.8184 (mmmt) REVERT: N 142 ILE cc_start: 0.8939 (tt) cc_final: 0.8709 (tt) REVERT: N 147 ASN cc_start: 0.8961 (m-40) cc_final: 0.8208 (t0) REVERT: N 150 THR cc_start: 0.8779 (p) cc_final: 0.8427 (m) REVERT: N 174 ARG cc_start: 0.8731 (ttt180) cc_final: 0.8529 (ttp80) REVERT: O 31 ASP cc_start: 0.8815 (t0) cc_final: 0.8580 (m-30) REVERT: O 36 PHE cc_start: 0.9449 (m-10) cc_final: 0.8902 (m-10) REVERT: O 48 MET cc_start: 0.8669 (tmm) cc_final: 0.8162 (ttt) REVERT: O 63 LYS cc_start: 0.9305 (tppt) cc_final: 0.8892 (tppt) REVERT: O 64 PHE cc_start: 0.9513 (m-10) cc_final: 0.9251 (m-10) REVERT: O 137 THR cc_start: 0.8394 (t) cc_final: 0.8071 (t) REVERT: O 139 LYS cc_start: 0.9060 (ttpp) cc_final: 0.8778 (ttpp) REVERT: O 159 GLU cc_start: 0.7834 (pt0) cc_final: 0.7372 (pt0) REVERT: P 29 LYS cc_start: 0.9151 (tttt) cc_final: 0.8945 (tttp) REVERT: P 47 LEU cc_start: 0.9412 (tp) cc_final: 0.9126 (tp) REVERT: P 48 MET cc_start: 0.8565 (tmm) cc_final: 0.8235 (tmm) REVERT: P 53 TYR cc_start: 0.9349 (t80) cc_final: 0.9110 (t80) REVERT: P 139 LYS cc_start: 0.8792 (ttpp) cc_final: 0.8509 (ttpt) REVERT: P 148 ASN cc_start: 0.9141 (p0) cc_final: 0.8574 (p0) REVERT: P 150 THR cc_start: 0.9025 (m) cc_final: 0.8740 (p) REVERT: Q 69 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8118 (mm-30) REVERT: Q 92 GLN cc_start: 0.8389 (tt0) cc_final: 0.7480 (pp30) REVERT: Q 113 ASP cc_start: 0.7321 (m-30) cc_final: 0.6730 (m-30) REVERT: Q 136 GLN cc_start: 0.8715 (tp40) cc_final: 0.8471 (mm-40) REVERT: Q 162 GLN cc_start: 0.9104 (tm-30) cc_final: 0.8062 (tp40) REVERT: R 30 ASP cc_start: 0.8126 (p0) cc_final: 0.7855 (p0) REVERT: R 38 LYS cc_start: 0.9301 (tttm) cc_final: 0.8954 (ttmm) REVERT: R 47 LEU cc_start: 0.9368 (tp) cc_final: 0.9079 (tp) REVERT: R 48 MET cc_start: 0.8862 (tmm) cc_final: 0.8322 (tmm) REVERT: R 87 LYS cc_start: 0.8708 (mmtt) cc_final: 0.8362 (mmmt) REVERT: R 88 ILE cc_start: 0.8557 (mt) cc_final: 0.7933 (mt) REVERT: R 90 ASP cc_start: 0.7623 (m-30) cc_final: 0.7184 (m-30) REVERT: R 92 GLN cc_start: 0.7006 (pp30) cc_final: 0.6598 (pm20) REVERT: R 142 ILE cc_start: 0.9032 (tt) cc_final: 0.8653 (tt) REVERT: R 174 ARG cc_start: 0.8713 (ttt180) cc_final: 0.8300 (ttt180) REVERT: S 30 ASP cc_start: 0.8525 (p0) cc_final: 0.8289 (p0) REVERT: S 52 MET cc_start: 0.8893 (mtp) cc_final: 0.8632 (mtm) REVERT: S 54 GLN cc_start: 0.8322 (tt0) cc_final: 0.8050 (tt0) REVERT: S 68 ASN cc_start: 0.9624 (t0) cc_final: 0.9260 (t0) REVERT: S 96 ASP cc_start: 0.8057 (t0) cc_final: 0.7565 (t0) REVERT: S 102 GLN cc_start: 0.8119 (pm20) cc_final: 0.7834 (pm20) REVERT: S 113 ASP cc_start: 0.7114 (m-30) cc_final: 0.6798 (m-30) REVERT: S 137 THR cc_start: 0.9074 (t) cc_final: 0.8708 (t) REVERT: S 142 ILE cc_start: 0.9203 (tt) cc_final: 0.8940 (tt) REVERT: S 162 GLN cc_start: 0.9142 (tm-30) cc_final: 0.8598 (tm-30) REVERT: T 27 MET cc_start: 0.8107 (mtp) cc_final: 0.6678 (ttm) REVERT: T 57 SER cc_start: 0.9698 (OUTLIER) cc_final: 0.9279 (p) REVERT: T 68 ASN cc_start: 0.9538 (t0) cc_final: 0.9337 (t0) REVERT: T 147 ASN cc_start: 0.8732 (m-40) cc_final: 0.8516 (t0) REVERT: T 176 ASP cc_start: 0.7562 (m-30) cc_final: 0.7318 (m-30) REVERT: U 38 LYS cc_start: 0.9311 (tttm) cc_final: 0.8955 (ttmm) REVERT: U 63 LYS cc_start: 0.9387 (tptt) cc_final: 0.9164 (tppt) REVERT: U 68 ASN cc_start: 0.9505 (t0) cc_final: 0.9292 (t0) REVERT: U 72 LYS cc_start: 0.8889 (ttpp) cc_final: 0.8665 (ttpp) REVERT: U 78 GLN cc_start: 0.8567 (pt0) cc_final: 0.8282 (pt0) REVERT: U 80 MET cc_start: 0.8446 (mmp) cc_final: 0.8210 (mmp) REVERT: U 96 ASP cc_start: 0.8085 (t0) cc_final: 0.7583 (t0) REVERT: U 137 THR cc_start: 0.8726 (t) cc_final: 0.8415 (t) REVERT: U 147 ASN cc_start: 0.8894 (m-40) cc_final: 0.8408 (t0) REVERT: U 159 GLU cc_start: 0.7323 (pt0) cc_final: 0.6959 (pt0) REVERT: U 162 GLN cc_start: 0.8982 (OUTLIER) cc_final: 0.8590 (tp40) REVERT: V 27 MET cc_start: 0.8109 (mtp) cc_final: 0.7168 (ttm) REVERT: V 30 ASP cc_start: 0.9004 (OUTLIER) cc_final: 0.8561 (p0) REVERT: V 31 ASP cc_start: 0.8761 (t0) cc_final: 0.8246 (t0) REVERT: V 34 ASP cc_start: 0.7893 (m-30) cc_final: 0.7665 (m-30) REVERT: V 48 MET cc_start: 0.8463 (tmm) cc_final: 0.7993 (ppp) REVERT: V 96 ASP cc_start: 0.8194 (t0) cc_final: 0.7980 (t70) REVERT: V 139 LYS cc_start: 0.8719 (ttpp) cc_final: 0.8469 (ttpp) REVERT: V 158 LEU cc_start: 0.8514 (mm) cc_final: 0.8273 (mm) REVERT: V 165 ASN cc_start: 0.9238 (m-40) cc_final: 0.8980 (m-40) REVERT: W 31 ASP cc_start: 0.8676 (t70) cc_final: 0.8340 (t70) REVERT: W 38 LYS cc_start: 0.9238 (tttm) cc_final: 0.8878 (ttmm) REVERT: W 48 MET cc_start: 0.8163 (tmm) cc_final: 0.7176 (ttm) REVERT: W 72 LYS cc_start: 0.8323 (ttpp) cc_final: 0.8105 (ttpp) REVERT: W 139 LYS cc_start: 0.8777 (ttpp) cc_final: 0.8411 (ttmt) REVERT: X 53 TYR cc_start: 0.9205 (t80) cc_final: 0.8469 (t80) REVERT: X 68 ASN cc_start: 0.9409 (t0) cc_final: 0.9136 (t0) REVERT: X 83 LEU cc_start: 0.8973 (mp) cc_final: 0.8772 (mp) REVERT: X 85 ASP cc_start: 0.8393 (m-30) cc_final: 0.8139 (m-30) REVERT: X 90 ASP cc_start: 0.8496 (m-30) cc_final: 0.8174 (m-30) REVERT: X 108 ILE cc_start: 0.9359 (mt) cc_final: 0.9077 (pt) REVERT: X 112 ASN cc_start: 0.8514 (m-40) cc_final: 0.7339 (p0) REVERT: X 113 ASP cc_start: 0.7372 (m-30) cc_final: 0.6736 (m-30) REVERT: X 134 ASP cc_start: 0.7219 (t0) cc_final: 0.7007 (t0) REVERT: X 142 ILE cc_start: 0.9271 (tt) cc_final: 0.8934 (tt) REVERT: X 162 GLN cc_start: 0.8123 (OUTLIER) cc_final: 0.7091 (mp10) REVERT: X 174 ARG cc_start: 0.8880 (ttt180) cc_final: 0.8477 (ttp80) REVERT: Y 24 LEU cc_start: 0.8937 (mt) cc_final: 0.8690 (mt) REVERT: Y 30 ASP cc_start: 0.8827 (p0) cc_final: 0.8251 (p0) REVERT: Y 33 ILE cc_start: 0.9494 (mt) cc_final: 0.9106 (mt) REVERT: Y 34 ASP cc_start: 0.8552 (m-30) cc_final: 0.8333 (m-30) REVERT: Y 37 ASN cc_start: 0.9345 (m-40) cc_final: 0.9106 (m-40) REVERT: Y 43 GLN cc_start: 0.9405 (mm110) cc_final: 0.8904 (mm110) REVERT: Y 52 MET cc_start: 0.8900 (mtp) cc_final: 0.8660 (ttm) REVERT: Y 54 GLN cc_start: 0.7181 (tt0) cc_final: 0.6790 (tt0) REVERT: Y 58 ASP cc_start: 0.8235 (m-30) cc_final: 0.7845 (m-30) REVERT: Y 92 GLN cc_start: 0.7650 (pp30) cc_final: 0.7331 (pp30) REVERT: Y 112 ASN cc_start: 0.7684 (OUTLIER) cc_final: 0.7359 (m-40) REVERT: Y 150 THR cc_start: 0.9067 (p) cc_final: 0.8170 (m) REVERT: Y 154 ASN cc_start: 0.9548 (m-40) cc_final: 0.8911 (m-40) REVERT: Y 181 GLN cc_start: 0.8459 (tt0) cc_final: 0.8200 (tt0) REVERT: Z 30 ASP cc_start: 0.8697 (p0) cc_final: 0.8107 (p0) REVERT: Z 34 ASP cc_start: 0.8217 (m-30) cc_final: 0.7626 (m-30) REVERT: Z 72 LYS cc_start: 0.8735 (ttpp) cc_final: 0.8277 (ttpt) REVERT: Z 73 GLU cc_start: 0.8567 (tt0) cc_final: 0.8231 (tt0) REVERT: Z 87 LYS cc_start: 0.9161 (mmtt) cc_final: 0.8939 (mmmt) REVERT: Z 123 ILE cc_start: 0.9010 (mt) cc_final: 0.8591 (mm) REVERT: Z 142 ILE cc_start: 0.8833 (tt) cc_final: 0.8549 (tt) REVERT: Z 172 SER cc_start: 0.9164 (t) cc_final: 0.8939 (t) REVERT: Z 174 ARG cc_start: 0.8637 (ttt180) cc_final: 0.8279 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8511 (tt0) cc_final: 0.8248 (tt0) REVERT: a 31 ASP cc_start: 0.8359 (t0) cc_final: 0.8085 (t0) REVERT: a 34 ASP cc_start: 0.8321 (m-30) cc_final: 0.8058 (m-30) REVERT: a 37 ASN cc_start: 0.9170 (m-40) cc_final: 0.8842 (m-40) REVERT: a 52 MET cc_start: 0.8653 (mtp) cc_final: 0.8322 (ttm) REVERT: a 68 ASN cc_start: 0.9676 (t0) cc_final: 0.9413 (t0) REVERT: a 69 GLU cc_start: 0.7982 (mm-30) cc_final: 0.7492 (mm-30) REVERT: b 39 LEU cc_start: 0.8673 (mt) cc_final: 0.8470 (mt) REVERT: b 42 PHE cc_start: 0.8908 (m-80) cc_final: 0.8608 (m-80) REVERT: b 54 GLN cc_start: 0.7409 (tt0) cc_final: 0.6915 (tm-30) REVERT: b 58 ASP cc_start: 0.7932 (m-30) cc_final: 0.7685 (m-30) REVERT: b 68 ASN cc_start: 0.9519 (t0) cc_final: 0.9193 (t0) REVERT: b 72 LYS cc_start: 0.8538 (ttpp) cc_final: 0.8336 (ttpt) REVERT: b 90 ASP cc_start: 0.8136 (m-30) cc_final: 0.7932 (m-30) REVERT: b 172 SER cc_start: 0.9367 (t) cc_final: 0.9151 (t) REVERT: b 174 ARG cc_start: 0.8449 (ttt180) cc_final: 0.8008 (ttt-90) REVERT: b 180 LEU cc_start: 0.8790 (tp) cc_final: 0.8334 (tp) REVERT: b 184 THR cc_start: 0.8786 (m) cc_final: 0.8503 (m) outliers start: 246 outliers final: 147 residues processed: 2272 average time/residue: 0.4309 time to fit residues: 1602.6591 Evaluate side-chains 2156 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1994 time to evaluate : 4.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 ASP Chi-restraints excluded: chain A residue 31 ASP Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 75 THR Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 156 SER Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 162 GLN Chi-restraints excluded: chain B residue 31 ASP Chi-restraints excluded: chain B residue 72 LYS Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 152 THR Chi-restraints excluded: chain B residue 161 GLN Chi-restraints excluded: chain B residue 162 GLN Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 30 ASP Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 85 ASP Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 120 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 171 THR Chi-restraints excluded: chain D residue 30 ASP Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain E residue 30 ASP Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 120 ILE Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain G residue 30 ASP Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 119 THR Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 162 GLN Chi-restraints excluded: chain H residue 41 VAL Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 91 VAL Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 162 GLN Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 169 LEU Chi-restraints excluded: chain K residue 33 ILE Chi-restraints excluded: chain K residue 71 SER Chi-restraints excluded: chain K residue 75 THR Chi-restraints excluded: chain K residue 112 ASN Chi-restraints excluded: chain K residue 123 ILE Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 151 THR Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 172 SER Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 112 ASN Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 152 THR Chi-restraints excluded: chain L residue 156 SER Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 161 GLN Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 151 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 162 GLN Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 30 ASP Chi-restraints excluded: chain N residue 75 THR Chi-restraints excluded: chain N residue 107 VAL Chi-restraints excluded: chain N residue 112 ASN Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain R residue 75 THR Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 161 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain U residue 75 THR Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 112 ASN Chi-restraints excluded: chain U residue 162 GLN Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 160 ILE Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 32 VAL Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain X residue 162 GLN Chi-restraints excluded: chain Y residue 46 ILE Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 112 ASN Chi-restraints excluded: chain Y residue 147 ASN Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 158 LEU Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain b residue 111 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 240 optimal weight: 0.8980 chunk 134 optimal weight: 2.9990 chunk 359 optimal weight: 0.7980 chunk 294 optimal weight: 0.6980 chunk 119 optimal weight: 6.9990 chunk 433 optimal weight: 4.9990 chunk 467 optimal weight: 0.0170 chunk 385 optimal weight: 0.9980 chunk 429 optimal weight: 0.9990 chunk 147 optimal weight: 6.9990 chunk 347 optimal weight: 0.7980 overall best weight: 0.6418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 ASN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 ASN B 178 GLN C 43 GLN C 162 GLN ** D 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN E 68 ASN E 92 GLN E 178 GLN ** E 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 43 GLN F 168 ASN ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 ASN G 127 ASN G 168 ASN H 43 GLN H 78 GLN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 168 ASN I 68 ASN I 148 ASN J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 127 ASN ** L 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 162 GLN L 168 ASN ** M 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 102 GLN ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 68 ASN N 78 GLN N 82 ASN ** N 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 154 ASN N 165 ASN ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 43 GLN ** P 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 155 ASN P 157 GLN P 178 GLN Q 68 ASN Q 78 GLN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 168 ASN S 43 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 78 GLN S 154 ASN ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 56 GLN V 68 ASN X 68 ASN Y 68 ASN Y 165 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN Z 154 ASN ** a 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 155 ASN ** b 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.3999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 36484 Z= 0.165 Angle : 0.586 7.946 49280 Z= 0.309 Chirality : 0.037 0.184 5908 Planarity : 0.004 0.063 6468 Dihedral : 8.089 85.390 5030 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 9.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.25 % Favored : 92.75 % Rotamer: Outliers : 5.75 % Allowed : 24.73 % Favored : 69.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.12), residues: 4732 helix: -0.26 (0.09), residues: 3416 sheet: None (None), residues: 0 loop : -2.51 (0.16), residues: 1316 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.021 0.001 PHE W 64 TYR 0.020 0.001 TYR M 53 ARG 0.006 0.000 ARG b 183 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2300 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 2068 time to evaluate : 4.146 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 ASP cc_start: 0.8909 (OUTLIER) cc_final: 0.8688 (m-30) REVERT: A 37 ASN cc_start: 0.9472 (m-40) cc_final: 0.9165 (m-40) REVERT: A 48 MET cc_start: 0.8793 (tmm) cc_final: 0.8436 (tmm) REVERT: A 53 TYR cc_start: 0.9195 (t80) cc_final: 0.8916 (t80) REVERT: A 82 ASN cc_start: 0.8439 (m-40) cc_final: 0.8162 (m110) REVERT: A 112 ASN cc_start: 0.8722 (m-40) cc_final: 0.7778 (p0) REVERT: A 147 ASN cc_start: 0.9248 (m-40) cc_final: 0.8896 (m-40) REVERT: A 148 ASN cc_start: 0.8167 (p0) cc_final: 0.7939 (p0) REVERT: A 150 THR cc_start: 0.9208 (p) cc_final: 0.8741 (t) REVERT: A 155 ASN cc_start: 0.9395 (m-40) cc_final: 0.9060 (t0) REVERT: A 162 GLN cc_start: 0.8357 (tm-30) cc_final: 0.7890 (tp-100) REVERT: B 43 GLN cc_start: 0.8642 (mm110) cc_final: 0.8384 (mm-40) REVERT: B 48 MET cc_start: 0.8238 (tmm) cc_final: 0.7495 (ttp) REVERT: B 56 GLN cc_start: 0.8981 (tp40) cc_final: 0.8639 (tp40) REVERT: B 72 LYS cc_start: 0.7433 (OUTLIER) cc_final: 0.7232 (tttt) REVERT: B 82 ASN cc_start: 0.8917 (m-40) cc_final: 0.8454 (m-40) REVERT: B 90 ASP cc_start: 0.8253 (m-30) cc_final: 0.7378 (m-30) REVERT: B 108 ILE cc_start: 0.8973 (mt) cc_final: 0.8639 (mt) REVERT: B 112 ASN cc_start: 0.8131 (OUTLIER) cc_final: 0.7470 (p0) REVERT: B 113 ASP cc_start: 0.7131 (m-30) cc_final: 0.6653 (m-30) REVERT: B 157 GLN cc_start: 0.8977 (tp-100) cc_final: 0.8375 (tp40) REVERT: B 169 LEU cc_start: 0.9336 (mt) cc_final: 0.9054 (mt) REVERT: C 82 ASN cc_start: 0.8443 (m-40) cc_final: 0.7930 (m-40) REVERT: C 92 GLN cc_start: 0.8543 (tt0) cc_final: 0.7094 (tm-30) REVERT: C 145 LYS cc_start: 0.8755 (tppp) cc_final: 0.8467 (ttmt) REVERT: D 48 MET cc_start: 0.8476 (tmm) cc_final: 0.7571 (ttt) REVERT: D 73 GLU cc_start: 0.8428 (tt0) cc_final: 0.8121 (tt0) REVERT: D 92 GLN cc_start: 0.8407 (tt0) cc_final: 0.7509 (tm-30) REVERT: D 138 VAL cc_start: 0.9019 (t) cc_final: 0.8817 (p) REVERT: D 142 ILE cc_start: 0.9228 (tt) cc_final: 0.8930 (tt) REVERT: D 181 GLN cc_start: 0.8435 (OUTLIER) cc_final: 0.8150 (pt0) REVERT: E 38 LYS cc_start: 0.9126 (tttm) cc_final: 0.8908 (tttp) REVERT: E 142 ILE cc_start: 0.9178 (tt) cc_final: 0.8888 (tt) REVERT: E 174 ARG cc_start: 0.8684 (ttt-90) cc_final: 0.8429 (ttp80) REVERT: F 27 MET cc_start: 0.8512 (mtp) cc_final: 0.8282 (mtp) REVERT: F 48 MET cc_start: 0.8708 (tmm) cc_final: 0.8350 (tmm) REVERT: F 54 GLN cc_start: 0.7633 (tt0) cc_final: 0.7099 (tt0) REVERT: F 57 SER cc_start: 0.9487 (t) cc_final: 0.9233 (p) REVERT: F 58 ASP cc_start: 0.8089 (m-30) cc_final: 0.7479 (m-30) REVERT: F 113 ASP cc_start: 0.7381 (m-30) cc_final: 0.6827 (m-30) REVERT: F 142 ILE cc_start: 0.9435 (tt) cc_final: 0.9173 (tt) REVERT: F 148 ASN cc_start: 0.8435 (p0) cc_final: 0.8161 (p0) REVERT: F 183 ARG cc_start: 0.9075 (mtm-85) cc_final: 0.8229 (mtp180) REVERT: G 48 MET cc_start: 0.8707 (tmm) cc_final: 0.8475 (tmm) REVERT: G 53 TYR cc_start: 0.9256 (t80) cc_final: 0.8386 (t80) REVERT: G 54 GLN cc_start: 0.7913 (tt0) cc_final: 0.7692 (tt0) REVERT: G 92 GLN cc_start: 0.8872 (tt0) cc_final: 0.8532 (pt0) REVERT: G 102 GLN cc_start: 0.6602 (pt0) cc_final: 0.6250 (pt0) REVERT: G 113 ASP cc_start: 0.8198 (m-30) cc_final: 0.7331 (m-30) REVERT: G 139 LYS cc_start: 0.8355 (ttpp) cc_final: 0.8128 (ttpp) REVERT: G 162 GLN cc_start: 0.8785 (tm-30) cc_final: 0.8347 (tm-30) REVERT: G 183 ARG cc_start: 0.9160 (mtm-85) cc_final: 0.8905 (mtm110) REVERT: H 30 ASP cc_start: 0.7697 (p0) cc_final: 0.7334 (p0) REVERT: H 34 ASP cc_start: 0.8194 (m-30) cc_final: 0.7865 (m-30) REVERT: H 36 PHE cc_start: 0.9317 (m-10) cc_final: 0.8868 (m-10) REVERT: H 48 MET cc_start: 0.8555 (tmm) cc_final: 0.8319 (ttp) REVERT: H 85 ASP cc_start: 0.8747 (m-30) cc_final: 0.8322 (m-30) REVERT: H 87 LYS cc_start: 0.8922 (mmtt) cc_final: 0.8516 (mmmt) REVERT: H 113 ASP cc_start: 0.8091 (m-30) cc_final: 0.7518 (m-30) REVERT: H 142 ILE cc_start: 0.9212 (tt) cc_final: 0.8857 (tt) REVERT: H 189 SER cc_start: 0.9069 (p) cc_final: 0.8855 (t) REVERT: H 190 LEU cc_start: 0.9303 (mt) cc_final: 0.9055 (mt) REVERT: I 48 MET cc_start: 0.8495 (tmm) cc_final: 0.8175 (tmm) REVERT: I 92 GLN cc_start: 0.8616 (pt0) cc_final: 0.8256 (pt0) REVERT: I 150 THR cc_start: 0.8658 (OUTLIER) cc_final: 0.8319 (t) REVERT: I 154 ASN cc_start: 0.8924 (m-40) cc_final: 0.8598 (m-40) REVERT: I 162 GLN cc_start: 0.8875 (tm-30) cc_final: 0.8620 (tm-30) REVERT: I 169 LEU cc_start: 0.9440 (mt) cc_final: 0.9218 (mt) REVERT: J 108 ILE cc_start: 0.9221 (mt) cc_final: 0.8886 (pt) REVERT: J 157 GLN cc_start: 0.8910 (tp40) cc_final: 0.8702 (tp40) REVERT: J 162 GLN cc_start: 0.9347 (tm-30) cc_final: 0.9091 (tm-30) REVERT: J 181 GLN cc_start: 0.8501 (tt0) cc_final: 0.8283 (tt0) REVERT: K 33 ILE cc_start: 0.9484 (mt) cc_final: 0.8868 (mt) REVERT: K 37 ASN cc_start: 0.9280 (m-40) cc_final: 0.8695 (m110) REVERT: K 64 PHE cc_start: 0.9045 (m-10) cc_final: 0.8760 (m-80) REVERT: K 113 ASP cc_start: 0.7188 (m-30) cc_final: 0.6620 (m-30) REVERT: K 120 ILE cc_start: 0.5845 (mm) cc_final: 0.5413 (mm) REVERT: K 142 ILE cc_start: 0.8979 (tt) cc_final: 0.8538 (tt) REVERT: K 154 ASN cc_start: 0.9210 (m110) cc_final: 0.8930 (m110) REVERT: K 159 GLU cc_start: 0.7411 (pt0) cc_final: 0.7119 (pt0) REVERT: K 174 ARG cc_start: 0.8542 (ttt180) cc_final: 0.8329 (ttt180) REVERT: K 176 ASP cc_start: 0.8219 (m-30) cc_final: 0.7898 (m-30) REVERT: L 30 ASP cc_start: 0.7613 (p0) cc_final: 0.7377 (p0) REVERT: L 38 LYS cc_start: 0.9188 (tttm) cc_final: 0.8857 (ttmm) REVERT: L 51 TYR cc_start: 0.8561 (t80) cc_final: 0.8348 (t80) REVERT: L 60 SER cc_start: 0.9469 (m) cc_final: 0.9107 (m) REVERT: L 113 ASP cc_start: 0.7758 (m-30) cc_final: 0.7238 (m-30) REVERT: L 118 ILE cc_start: 0.9034 (mt) cc_final: 0.8572 (tp) REVERT: L 137 THR cc_start: 0.9157 (t) cc_final: 0.8933 (t) REVERT: L 150 THR cc_start: 0.9043 (p) cc_final: 0.8723 (m) REVERT: L 181 GLN cc_start: 0.8552 (tt0) cc_final: 0.8223 (tt0) REVERT: M 31 ASP cc_start: 0.9095 (OUTLIER) cc_final: 0.8631 (m-30) REVERT: M 68 ASN cc_start: 0.8936 (t0) cc_final: 0.8433 (t0) REVERT: M 79 LYS cc_start: 0.8469 (ttmt) cc_final: 0.8211 (ttpp) REVERT: M 87 LYS cc_start: 0.8934 (mmtt) cc_final: 0.8456 (mmmt) REVERT: M 90 ASP cc_start: 0.8005 (m-30) cc_final: 0.7317 (m-30) REVERT: M 113 ASP cc_start: 0.6671 (m-30) cc_final: 0.6203 (m-30) REVERT: M 162 GLN cc_start: 0.8841 (tm-30) cc_final: 0.8427 (tm-30) REVERT: M 169 LEU cc_start: 0.9396 (mt) cc_final: 0.9131 (mt) REVERT: M 181 GLN cc_start: 0.8459 (tt0) cc_final: 0.8125 (tt0) REVERT: N 34 ASP cc_start: 0.7470 (m-30) cc_final: 0.7211 (t0) REVERT: N 87 LYS cc_start: 0.8492 (mmtt) cc_final: 0.8251 (mmmt) REVERT: N 88 ILE cc_start: 0.8787 (mt) cc_final: 0.8224 (mt) REVERT: N 90 ASP cc_start: 0.7846 (m-30) cc_final: 0.7566 (m-30) REVERT: N 142 ILE cc_start: 0.8919 (tt) cc_final: 0.8655 (tt) REVERT: N 147 ASN cc_start: 0.8965 (m-40) cc_final: 0.8087 (t0) REVERT: N 157 GLN cc_start: 0.9088 (tp-100) cc_final: 0.8863 (mm-40) REVERT: N 161 GLN cc_start: 0.8718 (tt0) cc_final: 0.8089 (tt0) REVERT: O 31 ASP cc_start: 0.8649 (t0) cc_final: 0.8439 (m-30) REVERT: O 36 PHE cc_start: 0.9488 (m-10) cc_final: 0.9086 (m-10) REVERT: O 137 THR cc_start: 0.8533 (t) cc_final: 0.8280 (t) REVERT: O 139 LYS cc_start: 0.8986 (ttpp) cc_final: 0.8708 (ttpp) REVERT: O 150 THR cc_start: 0.8833 (OUTLIER) cc_final: 0.8523 (t) REVERT: P 47 LEU cc_start: 0.9294 (tp) cc_final: 0.9005 (tp) REVERT: P 48 MET cc_start: 0.8502 (tmm) cc_final: 0.8130 (tmm) REVERT: P 88 ILE cc_start: 0.8985 (mt) cc_final: 0.8765 (mt) REVERT: P 92 GLN cc_start: 0.7179 (pp30) cc_final: 0.6890 (pp30) REVERT: P 118 ILE cc_start: 0.8867 (mt) cc_final: 0.8417 (tp) REVERT: P 148 ASN cc_start: 0.9027 (p0) cc_final: 0.8585 (p0) REVERT: Q 53 TYR cc_start: 0.9422 (t80) cc_final: 0.8979 (t80) REVERT: Q 63 LYS cc_start: 0.9148 (tptt) cc_final: 0.8940 (tptt) REVERT: Q 68 ASN cc_start: 0.9185 (t160) cc_final: 0.8901 (t0) REVERT: Q 136 GLN cc_start: 0.8711 (tp40) cc_final: 0.8495 (mm-40) REVERT: Q 159 GLU cc_start: 0.7664 (pt0) cc_final: 0.7357 (pt0) REVERT: Q 162 GLN cc_start: 0.9043 (tm-30) cc_final: 0.7958 (tp40) REVERT: Q 176 ASP cc_start: 0.8024 (m-30) cc_final: 0.7726 (m-30) REVERT: R 38 LYS cc_start: 0.9296 (tttm) cc_final: 0.8900 (ttmm) REVERT: R 47 LEU cc_start: 0.9319 (tp) cc_final: 0.9003 (tp) REVERT: R 48 MET cc_start: 0.8569 (tmm) cc_final: 0.8096 (tmm) REVERT: R 67 MET cc_start: 0.8958 (mtp) cc_final: 0.8728 (mtp) REVERT: R 87 LYS cc_start: 0.8826 (mmtt) cc_final: 0.8432 (mmmt) REVERT: R 88 ILE cc_start: 0.8421 (mt) cc_final: 0.7974 (mt) REVERT: R 90 ASP cc_start: 0.7808 (m-30) cc_final: 0.7261 (m-30) REVERT: R 92 GLN cc_start: 0.7047 (pp30) cc_final: 0.6566 (pm20) REVERT: R 142 ILE cc_start: 0.9007 (tt) cc_final: 0.8671 (tt) REVERT: S 29 LYS cc_start: 0.8778 (tttm) cc_final: 0.8435 (tttm) REVERT: S 30 ASP cc_start: 0.8439 (p0) cc_final: 0.8151 (p0) REVERT: S 52 MET cc_start: 0.8781 (mtp) cc_final: 0.8538 (mtm) REVERT: S 68 ASN cc_start: 0.9559 (t0) cc_final: 0.9279 (t0) REVERT: S 96 ASP cc_start: 0.7947 (t0) cc_final: 0.7457 (t0) REVERT: S 102 GLN cc_start: 0.8083 (pm20) cc_final: 0.7770 (pm20) REVERT: S 137 THR cc_start: 0.8983 (t) cc_final: 0.8611 (t) REVERT: S 142 ILE cc_start: 0.9188 (tt) cc_final: 0.8901 (tt) REVERT: S 162 GLN cc_start: 0.9178 (tm-30) cc_final: 0.8366 (tm-30) REVERT: S 176 ASP cc_start: 0.8303 (m-30) cc_final: 0.7901 (m-30) REVERT: T 87 LYS cc_start: 0.8561 (mmtm) cc_final: 0.8301 (mmmm) REVERT: T 90 ASP cc_start: 0.7932 (m-30) cc_final: 0.7692 (m-30) REVERT: T 134 ASP cc_start: 0.7266 (t70) cc_final: 0.6897 (t70) REVERT: T 147 ASN cc_start: 0.8525 (m-40) cc_final: 0.8250 (t0) REVERT: T 176 ASP cc_start: 0.7509 (m-30) cc_final: 0.7253 (m-30) REVERT: U 24 LEU cc_start: 0.8731 (mp) cc_final: 0.8444 (mp) REVERT: U 38 LYS cc_start: 0.9307 (tttm) cc_final: 0.8941 (ttmm) REVERT: U 96 ASP cc_start: 0.8035 (t0) cc_final: 0.7491 (t0) REVERT: U 137 THR cc_start: 0.8693 (t) cc_final: 0.8398 (t) REVERT: U 147 ASN cc_start: 0.8985 (m-40) cc_final: 0.8416 (t0) REVERT: U 154 ASN cc_start: 0.8969 (m-40) cc_final: 0.8765 (m110) REVERT: U 159 GLU cc_start: 0.7244 (pt0) cc_final: 0.6618 (pt0) REVERT: V 27 MET cc_start: 0.8112 (mtp) cc_final: 0.7658 (ttm) REVERT: V 34 ASP cc_start: 0.7757 (m-30) cc_final: 0.7482 (m-30) REVERT: V 72 LYS cc_start: 0.8951 (ttpp) cc_final: 0.8750 (ttpp) REVERT: V 82 ASN cc_start: 0.9398 (m-40) cc_final: 0.9165 (m-40) REVERT: V 96 ASP cc_start: 0.8169 (t0) cc_final: 0.7950 (t70) REVERT: V 107 VAL cc_start: 0.8464 (OUTLIER) cc_final: 0.8211 (m) REVERT: V 113 ASP cc_start: 0.7556 (m-30) cc_final: 0.6826 (m-30) REVERT: V 139 LYS cc_start: 0.8577 (ttpp) cc_final: 0.8369 (ttmm) REVERT: V 165 ASN cc_start: 0.9251 (m-40) cc_final: 0.9024 (m-40) REVERT: W 38 LYS cc_start: 0.9344 (tttm) cc_final: 0.8841 (ttmm) REVERT: W 48 MET cc_start: 0.8076 (tmm) cc_final: 0.7185 (ttm) REVERT: W 78 GLN cc_start: 0.8531 (pt0) cc_final: 0.7995 (pm20) REVERT: W 139 LYS cc_start: 0.8690 (ttpp) cc_final: 0.8367 (ttmt) REVERT: X 33 ILE cc_start: 0.9332 (mt) cc_final: 0.9064 (tt) REVERT: X 48 MET cc_start: 0.8825 (tmm) cc_final: 0.8591 (tmm) REVERT: X 53 TYR cc_start: 0.9237 (t80) cc_final: 0.8583 (t80) REVERT: X 60 SER cc_start: 0.9109 (m) cc_final: 0.8824 (t) REVERT: X 90 ASP cc_start: 0.8490 (m-30) cc_final: 0.8269 (m-30) REVERT: X 113 ASP cc_start: 0.8036 (m-30) cc_final: 0.7231 (m-30) REVERT: X 142 ILE cc_start: 0.9257 (tt) cc_final: 0.8899 (tt) REVERT: X 157 GLN cc_start: 0.8847 (tp40) cc_final: 0.8437 (tp40) REVERT: X 174 ARG cc_start: 0.8990 (ttt180) cc_final: 0.8494 (ttp80) REVERT: Y 30 ASP cc_start: 0.8803 (p0) cc_final: 0.8452 (p0) REVERT: Y 33 ILE cc_start: 0.9367 (mt) cc_final: 0.9110 (mt) REVERT: Y 34 ASP cc_start: 0.8536 (m-30) cc_final: 0.8186 (m-30) REVERT: Y 43 GLN cc_start: 0.9319 (mm110) cc_final: 0.8837 (mm110) REVERT: Y 52 MET cc_start: 0.8818 (mtp) cc_final: 0.8563 (ttm) REVERT: Y 54 GLN cc_start: 0.7110 (tt0) cc_final: 0.6705 (tt0) REVERT: Y 58 ASP cc_start: 0.8229 (m-30) cc_final: 0.7795 (m-30) REVERT: Y 92 GLN cc_start: 0.7523 (pp30) cc_final: 0.7256 (pp30) REVERT: Y 113 ASP cc_start: 0.7788 (m-30) cc_final: 0.6583 (m-30) REVERT: Y 150 THR cc_start: 0.9053 (p) cc_final: 0.8733 (m) REVERT: Y 154 ASN cc_start: 0.9457 (m-40) cc_final: 0.8965 (m-40) REVERT: Y 181 GLN cc_start: 0.8487 (tt0) cc_final: 0.7798 (tt0) REVERT: Z 30 ASP cc_start: 0.8560 (p0) cc_final: 0.8266 (p0) REVERT: Z 34 ASP cc_start: 0.8119 (m-30) cc_final: 0.7901 (m-30) REVERT: Z 48 MET cc_start: 0.7045 (ttm) cc_final: 0.6792 (ttt) REVERT: Z 123 ILE cc_start: 0.9159 (mt) cc_final: 0.8509 (mm) REVERT: Z 142 ILE cc_start: 0.8851 (tt) cc_final: 0.8630 (tt) REVERT: Z 174 ARG cc_start: 0.8578 (ttt180) cc_final: 0.8197 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8422 (tt0) cc_final: 0.8191 (tt0) REVERT: Z 182 TYR cc_start: 0.9132 (t80) cc_final: 0.8927 (t80) REVERT: a 30 ASP cc_start: 0.8341 (OUTLIER) cc_final: 0.7993 (p0) REVERT: a 37 ASN cc_start: 0.9108 (m-40) cc_final: 0.8712 (m110) REVERT: a 52 MET cc_start: 0.8474 (mtp) cc_final: 0.8175 (ttm) REVERT: a 68 ASN cc_start: 0.9651 (t0) cc_final: 0.9450 (t0) REVERT: a 78 GLN cc_start: 0.8441 (pt0) cc_final: 0.8034 (pm20) REVERT: a 92 GLN cc_start: 0.7611 (pp30) cc_final: 0.7186 (pp30) REVERT: a 151 THR cc_start: 0.9122 (p) cc_final: 0.8523 (t) REVERT: a 161 GLN cc_start: 0.8702 (tt0) cc_final: 0.8453 (tt0) REVERT: b 39 LEU cc_start: 0.8872 (mt) cc_final: 0.8545 (mt) REVERT: b 68 ASN cc_start: 0.9139 (t0) cc_final: 0.8520 (t0) REVERT: b 165 ASN cc_start: 0.9316 (m-40) cc_final: 0.8842 (m-40) REVERT: b 172 SER cc_start: 0.9468 (t) cc_final: 0.9180 (t) REVERT: b 174 ARG cc_start: 0.8356 (ttt180) cc_final: 0.8041 (ttp80) REVERT: b 180 LEU cc_start: 0.8758 (tp) cc_final: 0.8372 (tp) REVERT: b 184 THR cc_start: 0.8799 (m) cc_final: 0.8529 (m) outliers start: 232 outliers final: 146 residues processed: 2125 average time/residue: 0.4372 time to fit residues: 1516.0965 Evaluate side-chains 2073 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 1918 time to evaluate : 4.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 ASP Chi-restraints excluded: chain A residue 31 ASP Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 75 THR Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 72 LYS Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 112 ASN Chi-restraints excluded: chain B residue 148 ASN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 75 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 181 GLN Chi-restraints excluded: chain E residue 75 THR Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain G residue 30 ASP Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 119 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 60 SER Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 157 GLN Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain I residue 47 LEU Chi-restraints excluded: chain I residue 75 THR Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 148 ASN Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 152 THR Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 172 SER Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 143 SER Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 162 GLN Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 150 THR Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 71 SER Chi-restraints excluded: chain P residue 75 THR Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 112 ASN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 79 LYS Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 164 SER Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain V residue 23 ASP Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 107 VAL Chi-restraints excluded: chain V residue 160 ILE Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain W residue 152 THR Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 111 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 427 optimal weight: 2.9990 chunk 325 optimal weight: 0.6980 chunk 224 optimal weight: 0.6980 chunk 47 optimal weight: 0.6980 chunk 206 optimal weight: 0.5980 chunk 290 optimal weight: 2.9990 chunk 434 optimal weight: 5.9990 chunk 460 optimal weight: 1.9990 chunk 227 optimal weight: 0.9980 chunk 411 optimal weight: 0.6980 chunk 123 optimal weight: 3.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN ** D 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 92 GLN ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 92 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN ** N 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 78 GLN N 82 ASN P 68 ASN ** P 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 162 GLN Q 78 GLN Q 154 ASN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN R 168 ASN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 56 GLN T 68 ASN T 154 ASN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 43 GLN V 56 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 43 GLN X 181 GLN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 161 GLN Y 168 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** a 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 0.4410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 36484 Z= 0.166 Angle : 0.574 7.398 49280 Z= 0.300 Chirality : 0.038 0.193 5908 Planarity : 0.004 0.064 6468 Dihedral : 7.703 88.543 5022 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 9.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.91 % Favored : 93.09 % Rotamer: Outliers : 6.10 % Allowed : 26.56 % Favored : 67.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.12), residues: 4732 helix: 0.62 (0.09), residues: 3332 sheet: None (None), residues: 0 loop : -1.88 (0.17), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.024 0.001 PHE P 64 TYR 0.022 0.001 TYR L 53 ARG 0.006 0.000 ARG a 183 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2243 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1997 time to evaluate : 3.452 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 ASP cc_start: 0.8903 (OUTLIER) cc_final: 0.8668 (m-30) REVERT: A 37 ASN cc_start: 0.9407 (m-40) cc_final: 0.9048 (m-40) REVERT: A 53 TYR cc_start: 0.9197 (t80) cc_final: 0.8844 (t80) REVERT: A 78 GLN cc_start: 0.8166 (OUTLIER) cc_final: 0.7827 (mt0) REVERT: A 82 ASN cc_start: 0.8444 (m-40) cc_final: 0.8175 (m110) REVERT: A 112 ASN cc_start: 0.8598 (m-40) cc_final: 0.7483 (p0) REVERT: A 147 ASN cc_start: 0.9265 (m-40) cc_final: 0.8947 (m-40) REVERT: A 150 THR cc_start: 0.9140 (p) cc_final: 0.8701 (t) REVERT: A 155 ASN cc_start: 0.9423 (m-40) cc_final: 0.9089 (t0) REVERT: A 162 GLN cc_start: 0.8657 (tm-30) cc_final: 0.8243 (tp-100) REVERT: A 163 MET cc_start: 0.8705 (ptp) cc_final: 0.8440 (ptp) REVERT: A 174 ARG cc_start: 0.8584 (ttp-170) cc_final: 0.8258 (mtp180) REVERT: B 48 MET cc_start: 0.8294 (tmm) cc_final: 0.7513 (ttp) REVERT: B 56 GLN cc_start: 0.9121 (tp40) cc_final: 0.8890 (tp40) REVERT: B 80 MET cc_start: 0.8207 (mmm) cc_final: 0.7076 (mmm) REVERT: B 82 ASN cc_start: 0.8940 (m-40) cc_final: 0.8548 (m-40) REVERT: B 90 ASP cc_start: 0.8361 (m-30) cc_final: 0.7533 (m-30) REVERT: B 108 ILE cc_start: 0.9022 (mt) cc_final: 0.8435 (mt) REVERT: B 112 ASN cc_start: 0.7948 (OUTLIER) cc_final: 0.7150 (p0) REVERT: B 113 ASP cc_start: 0.7332 (m-30) cc_final: 0.6795 (m-30) REVERT: B 157 GLN cc_start: 0.8992 (tp-100) cc_final: 0.8255 (tp40) REVERT: B 162 GLN cc_start: 0.8956 (tm-30) cc_final: 0.8570 (tm-30) REVERT: B 169 LEU cc_start: 0.9296 (mt) cc_final: 0.8993 (mt) REVERT: B 183 ARG cc_start: 0.8944 (mtm-85) cc_final: 0.8152 (mtp180) REVERT: C 38 LYS cc_start: 0.9312 (tttp) cc_final: 0.9083 (tttm) REVERT: C 68 ASN cc_start: 0.9143 (t0) cc_final: 0.8775 (t0) REVERT: C 82 ASN cc_start: 0.8524 (m-40) cc_final: 0.8051 (m-40) REVERT: C 85 ASP cc_start: 0.8783 (t0) cc_final: 0.8288 (t0) REVERT: C 92 GLN cc_start: 0.8616 (tt0) cc_final: 0.7164 (tm-30) REVERT: C 145 LYS cc_start: 0.8753 (tppp) cc_final: 0.8422 (ttmt) REVERT: C 162 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8259 (tm130) REVERT: D 29 LYS cc_start: 0.8880 (tptm) cc_final: 0.8579 (tptm) REVERT: D 48 MET cc_start: 0.8446 (tmm) cc_final: 0.7746 (ttt) REVERT: D 73 GLU cc_start: 0.8330 (tt0) cc_final: 0.8084 (tt0) REVERT: D 92 GLN cc_start: 0.8251 (tt0) cc_final: 0.7400 (tm-30) REVERT: D 142 ILE cc_start: 0.9219 (tt) cc_final: 0.8916 (tt) REVERT: E 82 ASN cc_start: 0.8619 (m-40) cc_final: 0.8375 (m-40) REVERT: E 96 ASP cc_start: 0.7543 (t0) cc_final: 0.7167 (t0) REVERT: E 108 ILE cc_start: 0.8912 (mt) cc_final: 0.8665 (mp) REVERT: E 112 ASN cc_start: 0.8183 (OUTLIER) cc_final: 0.7132 (p0) REVERT: E 136 GLN cc_start: 0.8520 (tp40) cc_final: 0.7998 (tp40) REVERT: E 142 ILE cc_start: 0.9153 (tt) cc_final: 0.8843 (tt) REVERT: E 174 ARG cc_start: 0.8646 (ttt-90) cc_final: 0.8331 (ttp80) REVERT: F 27 MET cc_start: 0.8517 (mtp) cc_final: 0.8245 (mtp) REVERT: F 48 MET cc_start: 0.8644 (tmm) cc_final: 0.8366 (tmm) REVERT: F 56 GLN cc_start: 0.9204 (mm-40) cc_final: 0.8950 (mm-40) REVERT: F 57 SER cc_start: 0.9491 (t) cc_final: 0.9195 (p) REVERT: F 113 ASP cc_start: 0.7302 (m-30) cc_final: 0.6588 (m-30) REVERT: F 183 ARG cc_start: 0.9035 (mtm-85) cc_final: 0.8313 (mtp180) REVERT: G 53 TYR cc_start: 0.9300 (t80) cc_final: 0.8543 (t80) REVERT: G 54 GLN cc_start: 0.7903 (tt0) cc_final: 0.7695 (tt0) REVERT: G 113 ASP cc_start: 0.8265 (m-30) cc_final: 0.7508 (m-30) REVERT: G 139 LYS cc_start: 0.8362 (ttpp) cc_final: 0.8126 (ttpp) REVERT: G 162 GLN cc_start: 0.9038 (tm-30) cc_final: 0.8412 (tm-30) REVERT: H 30 ASP cc_start: 0.7648 (p0) cc_final: 0.7246 (p0) REVERT: H 34 ASP cc_start: 0.7944 (m-30) cc_final: 0.7582 (m-30) REVERT: H 48 MET cc_start: 0.8846 (tmm) cc_final: 0.8310 (ttp) REVERT: H 64 PHE cc_start: 0.9473 (m-10) cc_final: 0.8846 (m-80) REVERT: H 87 LYS cc_start: 0.8927 (mmtt) cc_final: 0.8572 (mmmt) REVERT: H 112 ASN cc_start: 0.8619 (OUTLIER) cc_final: 0.7397 (p0) REVERT: H 113 ASP cc_start: 0.7938 (m-30) cc_final: 0.7284 (m-30) REVERT: H 142 ILE cc_start: 0.9198 (tt) cc_final: 0.8848 (tt) REVERT: H 190 LEU cc_start: 0.9591 (mt) cc_final: 0.9374 (mt) REVERT: I 48 MET cc_start: 0.8348 (tmm) cc_final: 0.8082 (tmm) REVERT: I 72 LYS cc_start: 0.8773 (ttpp) cc_final: 0.8405 (ttpp) REVERT: I 92 GLN cc_start: 0.8533 (pt0) cc_final: 0.8302 (pt0) REVERT: I 150 THR cc_start: 0.8621 (OUTLIER) cc_final: 0.8219 (t) REVERT: I 154 ASN cc_start: 0.8840 (m-40) cc_final: 0.8578 (m-40) REVERT: I 162 GLN cc_start: 0.9033 (tm-30) cc_final: 0.8631 (tm-30) REVERT: J 85 ASP cc_start: 0.8298 (m-30) cc_final: 0.8023 (m-30) REVERT: J 108 ILE cc_start: 0.9231 (mt) cc_final: 0.8908 (pt) REVERT: J 112 ASN cc_start: 0.7973 (OUTLIER) cc_final: 0.6781 (p0) REVERT: K 64 PHE cc_start: 0.9098 (m-10) cc_final: 0.8893 (m-80) REVERT: K 113 ASP cc_start: 0.6928 (m-30) cc_final: 0.6361 (m-30) REVERT: K 154 ASN cc_start: 0.9410 (m110) cc_final: 0.8901 (m110) REVERT: K 159 GLU cc_start: 0.7302 (pt0) cc_final: 0.6981 (pt0) REVERT: K 169 LEU cc_start: 0.9082 (mt) cc_final: 0.8876 (mp) REVERT: K 176 ASP cc_start: 0.8254 (m-30) cc_final: 0.7902 (m-30) REVERT: L 30 ASP cc_start: 0.7464 (p0) cc_final: 0.7120 (p0) REVERT: L 38 LYS cc_start: 0.9129 (tttm) cc_final: 0.8848 (ttmm) REVERT: L 51 TYR cc_start: 0.8731 (t80) cc_final: 0.8427 (t80) REVERT: L 60 SER cc_start: 0.9456 (m) cc_final: 0.9225 (m) REVERT: L 72 LYS cc_start: 0.8459 (ttpp) cc_final: 0.8040 (mtpt) REVERT: L 98 ASN cc_start: 0.5684 (OUTLIER) cc_final: 0.5148 (p0) REVERT: L 113 ASP cc_start: 0.7765 (m-30) cc_final: 0.7298 (m-30) REVERT: L 118 ILE cc_start: 0.8714 (mt) cc_final: 0.8354 (tp) REVERT: L 137 THR cc_start: 0.9155 (t) cc_final: 0.8929 (t) REVERT: L 148 ASN cc_start: 0.8852 (p0) cc_final: 0.8566 (p0) REVERT: L 150 THR cc_start: 0.8872 (p) cc_final: 0.8629 (m) REVERT: L 176 ASP cc_start: 0.8224 (m-30) cc_final: 0.7977 (m-30) REVERT: M 31 ASP cc_start: 0.9037 (OUTLIER) cc_final: 0.8558 (m-30) REVERT: M 68 ASN cc_start: 0.8854 (t0) cc_final: 0.8634 (t0) REVERT: M 87 LYS cc_start: 0.8980 (mmtt) cc_final: 0.8467 (mmmt) REVERT: M 90 ASP cc_start: 0.8073 (m-30) cc_final: 0.7308 (m-30) REVERT: M 113 ASP cc_start: 0.6648 (m-30) cc_final: 0.6238 (m-30) REVERT: M 162 GLN cc_start: 0.9221 (tm-30) cc_final: 0.8625 (tm-30) REVERT: M 169 LEU cc_start: 0.9361 (mt) cc_final: 0.8782 (mt) REVERT: N 34 ASP cc_start: 0.7416 (m-30) cc_final: 0.7184 (t0) REVERT: N 87 LYS cc_start: 0.8452 (mmtt) cc_final: 0.8179 (mmmt) REVERT: N 88 ILE cc_start: 0.8721 (mt) cc_final: 0.8502 (mt) REVERT: N 142 ILE cc_start: 0.8915 (tt) cc_final: 0.8638 (tt) REVERT: N 147 ASN cc_start: 0.9021 (m-40) cc_final: 0.8242 (t0) REVERT: O 36 PHE cc_start: 0.9474 (m-10) cc_final: 0.9037 (m-10) REVERT: O 137 THR cc_start: 0.8552 (t) cc_final: 0.8301 (t) REVERT: O 139 LYS cc_start: 0.8958 (ttpp) cc_final: 0.8672 (ttpp) REVERT: O 189 SER cc_start: 0.9008 (p) cc_final: 0.8773 (p) REVERT: P 47 LEU cc_start: 0.9155 (tp) cc_final: 0.8929 (tp) REVERT: P 48 MET cc_start: 0.8625 (tmm) cc_final: 0.8243 (tmm) REVERT: P 88 ILE cc_start: 0.8908 (mt) cc_final: 0.8660 (mt) REVERT: P 137 THR cc_start: 0.8680 (t) cc_final: 0.8358 (t) REVERT: P 148 ASN cc_start: 0.8771 (p0) cc_final: 0.8492 (p0) REVERT: Q 53 TYR cc_start: 0.9419 (t80) cc_final: 0.9174 (t80) REVERT: Q 63 LYS cc_start: 0.9163 (tptt) cc_final: 0.8604 (tptm) REVERT: Q 68 ASN cc_start: 0.9183 (t160) cc_final: 0.8835 (t0) REVERT: Q 69 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7949 (mm-30) REVERT: Q 80 MET cc_start: 0.8992 (mmp) cc_final: 0.8699 (mmp) REVERT: Q 103 LEU cc_start: 0.7443 (mt) cc_final: 0.7214 (mt) REVERT: Q 113 ASP cc_start: 0.7152 (m-30) cc_final: 0.6837 (m-30) REVERT: Q 136 GLN cc_start: 0.8700 (tp40) cc_final: 0.8494 (mm-40) REVERT: Q 154 ASN cc_start: 0.9487 (m-40) cc_final: 0.8648 (m-40) REVERT: Q 159 GLU cc_start: 0.7777 (pt0) cc_final: 0.7219 (pt0) REVERT: Q 162 GLN cc_start: 0.8986 (tm-30) cc_final: 0.8670 (tm-30) REVERT: R 38 LYS cc_start: 0.9378 (tttm) cc_final: 0.8916 (ttmm) REVERT: R 47 LEU cc_start: 0.9285 (tp) cc_final: 0.8973 (tp) REVERT: R 48 MET cc_start: 0.8570 (tmm) cc_final: 0.8098 (tmm) REVERT: R 67 MET cc_start: 0.9011 (mtp) cc_final: 0.8641 (mtp) REVERT: R 87 LYS cc_start: 0.8832 (mmtt) cc_final: 0.8482 (mmmt) REVERT: R 92 GLN cc_start: 0.7060 (pp30) cc_final: 0.6633 (pp30) REVERT: R 142 ILE cc_start: 0.9016 (tt) cc_final: 0.8691 (tt) REVERT: S 30 ASP cc_start: 0.8414 (p0) cc_final: 0.8129 (p0) REVERT: S 31 ASP cc_start: 0.8279 (t70) cc_final: 0.7977 (t0) REVERT: S 68 ASN cc_start: 0.9598 (t0) cc_final: 0.9296 (t0) REVERT: S 96 ASP cc_start: 0.8046 (t0) cc_final: 0.7568 (t0) REVERT: S 102 GLN cc_start: 0.7682 (pm20) cc_final: 0.7374 (pm20) REVERT: S 137 THR cc_start: 0.8983 (t) cc_final: 0.8630 (t) REVERT: S 142 ILE cc_start: 0.9169 (tt) cc_final: 0.8882 (tt) REVERT: S 176 ASP cc_start: 0.8376 (m-30) cc_final: 0.8102 (m-30) REVERT: T 90 ASP cc_start: 0.8083 (m-30) cc_final: 0.7747 (m-30) REVERT: T 113 ASP cc_start: 0.7664 (m-30) cc_final: 0.7340 (m-30) REVERT: T 142 ILE cc_start: 0.9235 (tt) cc_final: 0.8954 (tt) REVERT: T 147 ASN cc_start: 0.8512 (m-40) cc_final: 0.8209 (t0) REVERT: T 176 ASP cc_start: 0.7480 (m-30) cc_final: 0.7217 (m-30) REVERT: U 38 LYS cc_start: 0.9300 (tttm) cc_final: 0.8937 (ttmm) REVERT: U 96 ASP cc_start: 0.8058 (t0) cc_final: 0.7550 (t0) REVERT: U 137 THR cc_start: 0.8696 (t) cc_final: 0.8410 (t) REVERT: U 147 ASN cc_start: 0.9053 (m-40) cc_final: 0.8405 (t0) REVERT: U 159 GLU cc_start: 0.7072 (pt0) cc_final: 0.6716 (pt0) REVERT: V 29 LYS cc_start: 0.8770 (ttmm) cc_final: 0.8513 (ttmm) REVERT: V 34 ASP cc_start: 0.7658 (m-30) cc_final: 0.7373 (m-30) REVERT: V 82 ASN cc_start: 0.9443 (m-40) cc_final: 0.9137 (m-40) REVERT: V 96 ASP cc_start: 0.8132 (t0) cc_final: 0.7916 (t70) REVERT: V 113 ASP cc_start: 0.7448 (m-30) cc_final: 0.7018 (m-30) REVERT: V 155 ASN cc_start: 0.8865 (m-40) cc_final: 0.8059 (m110) REVERT: V 165 ASN cc_start: 0.9271 (m-40) cc_final: 0.9018 (m-40) REVERT: W 38 LYS cc_start: 0.9331 (tttm) cc_final: 0.8942 (ttmm) REVERT: W 48 MET cc_start: 0.8091 (tmm) cc_final: 0.7162 (ttm) REVERT: W 88 ILE cc_start: 0.8906 (tt) cc_final: 0.8534 (pt) REVERT: W 139 LYS cc_start: 0.8665 (ttpp) cc_final: 0.8373 (ttmt) REVERT: W 174 ARG cc_start: 0.8740 (ttp80) cc_final: 0.8516 (mtp180) REVERT: X 33 ILE cc_start: 0.9522 (mt) cc_final: 0.9322 (tt) REVERT: X 53 TYR cc_start: 0.9244 (t80) cc_final: 0.8681 (t80) REVERT: X 60 SER cc_start: 0.8945 (m) cc_final: 0.8682 (t) REVERT: X 80 MET cc_start: 0.8222 (mmm) cc_final: 0.7866 (mtt) REVERT: X 85 ASP cc_start: 0.8513 (t0) cc_final: 0.8265 (t0) REVERT: X 90 ASP cc_start: 0.8656 (m-30) cc_final: 0.8419 (m-30) REVERT: X 113 ASP cc_start: 0.8114 (m-30) cc_final: 0.7465 (m-30) REVERT: X 142 ILE cc_start: 0.9280 (tt) cc_final: 0.8949 (tt) REVERT: X 157 GLN cc_start: 0.8826 (tp40) cc_final: 0.8460 (tp40) REVERT: X 174 ARG cc_start: 0.8927 (ttt180) cc_final: 0.8436 (ttp80) REVERT: Y 30 ASP cc_start: 0.8996 (p0) cc_final: 0.8346 (p0) REVERT: Y 33 ILE cc_start: 0.9256 (mt) cc_final: 0.9029 (mt) REVERT: Y 43 GLN cc_start: 0.9314 (mm110) cc_final: 0.8907 (mm110) REVERT: Y 52 MET cc_start: 0.8772 (mtp) cc_final: 0.8499 (ttm) REVERT: Y 54 GLN cc_start: 0.7125 (tt0) cc_final: 0.6670 (tt0) REVERT: Y 58 ASP cc_start: 0.8203 (m-30) cc_final: 0.7794 (m-30) REVERT: Y 87 LYS cc_start: 0.8862 (mmtm) cc_final: 0.8646 (mmmt) REVERT: Y 113 ASP cc_start: 0.7625 (m-30) cc_final: 0.6390 (m-30) REVERT: Y 150 THR cc_start: 0.9004 (OUTLIER) cc_final: 0.8692 (m) REVERT: Y 154 ASN cc_start: 0.9449 (m-40) cc_final: 0.8859 (m-40) REVERT: Y 181 GLN cc_start: 0.8432 (tt0) cc_final: 0.7782 (tt0) REVERT: Z 24 LEU cc_start: 0.7356 (mt) cc_final: 0.7038 (mt) REVERT: Z 30 ASP cc_start: 0.8409 (p0) cc_final: 0.8035 (p0) REVERT: Z 34 ASP cc_start: 0.8103 (m-30) cc_final: 0.7887 (m-30) REVERT: Z 123 ILE cc_start: 0.9073 (mt) cc_final: 0.8392 (mm) REVERT: Z 174 ARG cc_start: 0.8455 (ttt180) cc_final: 0.8051 (ttt-90) REVERT: Z 181 GLN cc_start: 0.8384 (tt0) cc_final: 0.8054 (tt0) REVERT: a 37 ASN cc_start: 0.9059 (m-40) cc_final: 0.8722 (m110) REVERT: a 52 MET cc_start: 0.8459 (mtp) cc_final: 0.8112 (ttm) REVERT: a 63 LYS cc_start: 0.9268 (tptp) cc_final: 0.8789 (tttp) REVERT: a 68 ASN cc_start: 0.9671 (t0) cc_final: 0.9426 (t0) REVERT: a 78 GLN cc_start: 0.8352 (pt0) cc_final: 0.7991 (pm20) REVERT: a 92 GLN cc_start: 0.7516 (pp30) cc_final: 0.7131 (pp30) REVERT: a 151 THR cc_start: 0.8995 (p) cc_final: 0.8442 (m) REVERT: a 163 MET cc_start: 0.8258 (ptp) cc_final: 0.7868 (mtm) REVERT: b 39 LEU cc_start: 0.8842 (mt) cc_final: 0.8283 (mt) REVERT: b 58 ASP cc_start: 0.7985 (m-30) cc_final: 0.7760 (m-30) REVERT: b 68 ASN cc_start: 0.9370 (t0) cc_final: 0.8969 (t0) REVERT: b 172 SER cc_start: 0.9503 (t) cc_final: 0.9208 (t) REVERT: b 174 ARG cc_start: 0.8360 (ttt180) cc_final: 0.8025 (ttp80) REVERT: b 180 LEU cc_start: 0.8817 (tp) cc_final: 0.8559 (tp) REVERT: b 183 ARG cc_start: 0.9071 (mtm-85) cc_final: 0.8497 (mtp85) REVERT: b 184 THR cc_start: 0.8831 (m) cc_final: 0.8588 (m) outliers start: 246 outliers final: 177 residues processed: 2072 average time/residue: 0.4372 time to fit residues: 1476.7202 Evaluate side-chains 2116 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 1928 time to evaluate : 4.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 ASP Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 159 GLU Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 112 ASN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 184 THR Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 162 GLN Chi-restraints excluded: chain C residue 171 THR Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain E residue 31 ASP Chi-restraints excluded: chain E residue 75 THR Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 112 ASN Chi-restraints excluded: chain E residue 137 THR Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 69 GLU Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain G residue 30 ASP Chi-restraints excluded: chain G residue 107 VAL Chi-restraints excluded: chain G residue 119 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 137 THR Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 30 ASP Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 60 SER Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 143 SER Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 30 ASP Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 27 MET Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 78 GLN Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 156 SER Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 162 GLN Chi-restraints excluded: chain Q residue 31 ASP Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 112 ASN Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 162 GLN Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 172 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 112 ASN Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 78 GLN Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 152 THR Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain Y residue 75 THR Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 98 ASN Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 112 ASN Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 164 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 383 optimal weight: 5.9990 chunk 261 optimal weight: 1.9990 chunk 6 optimal weight: 1.9990 chunk 342 optimal weight: 2.9990 chunk 189 optimal weight: 3.9990 chunk 392 optimal weight: 1.9990 chunk 318 optimal weight: 0.2980 chunk 0 optimal weight: 7.9990 chunk 234 optimal weight: 1.9990 chunk 412 optimal weight: 0.7980 chunk 116 optimal weight: 0.5980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN D 82 ASN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 43 GLN ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 102 GLN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 ASN K 92 GLN ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 68 ASN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 168 ASN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN N 68 ASN N 82 ASN ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN O 162 GLN ** P 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 154 ASN P 155 ASN Q 78 GLN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 154 ASN T 43 GLN T 56 GLN ** U 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 68 ASN W 78 GLN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 168 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** Z 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 168 ASN b 56 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.4594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 36484 Z= 0.212 Angle : 0.588 7.628 49280 Z= 0.308 Chirality : 0.039 0.206 5908 Planarity : 0.004 0.066 6468 Dihedral : 7.515 87.234 5017 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.63 % Favored : 92.37 % Rotamer: Outliers : 7.24 % Allowed : 27.18 % Favored : 65.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.12), residues: 4732 helix: 1.27 (0.09), residues: 3248 sheet: None (None), residues: 0 loop : -1.76 (0.17), residues: 1484 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.021 0.001 PHE P 64 TYR 0.021 0.001 TYR L 53 ARG 0.005 0.000 ARG Z 115 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2229 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1937 time to evaluate : 4.359 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 TYR cc_start: 0.9246 (t80) cc_final: 0.8831 (t80) REVERT: A 78 GLN cc_start: 0.8219 (OUTLIER) cc_final: 0.7763 (mt0) REVERT: A 82 ASN cc_start: 0.8654 (m-40) cc_final: 0.8229 (m-40) REVERT: A 150 THR cc_start: 0.9068 (p) cc_final: 0.8666 (t) REVERT: A 162 GLN cc_start: 0.8624 (tm-30) cc_final: 0.7000 (mp10) REVERT: B 48 MET cc_start: 0.8496 (tmm) cc_final: 0.7746 (ttp) REVERT: B 56 GLN cc_start: 0.9135 (tp40) cc_final: 0.8901 (tp40) REVERT: B 80 MET cc_start: 0.8295 (mmm) cc_final: 0.7202 (mmm) REVERT: B 82 ASN cc_start: 0.8968 (m-40) cc_final: 0.8571 (m110) REVERT: B 85 ASP cc_start: 0.8554 (t0) cc_final: 0.8144 (t0) REVERT: B 90 ASP cc_start: 0.8482 (m-30) cc_final: 0.8249 (m-30) REVERT: B 108 ILE cc_start: 0.9066 (mt) cc_final: 0.8519 (mt) REVERT: B 112 ASN cc_start: 0.7875 (OUTLIER) cc_final: 0.7070 (p0) REVERT: B 113 ASP cc_start: 0.7298 (m-30) cc_final: 0.6726 (m-30) REVERT: B 157 GLN cc_start: 0.9047 (tp-100) cc_final: 0.8427 (tp40) REVERT: B 162 GLN cc_start: 0.8922 (tm-30) cc_final: 0.8452 (tm-30) REVERT: B 169 LEU cc_start: 0.9334 (mt) cc_final: 0.8959 (mt) REVERT: B 183 ARG cc_start: 0.8956 (mtm-85) cc_final: 0.8116 (mtp180) REVERT: C 38 LYS cc_start: 0.9329 (tttp) cc_final: 0.9096 (tttm) REVERT: C 68 ASN cc_start: 0.9285 (t0) cc_final: 0.8920 (t0) REVERT: C 82 ASN cc_start: 0.8549 (m-40) cc_final: 0.8075 (m-40) REVERT: C 85 ASP cc_start: 0.8801 (t0) cc_final: 0.8349 (t0) REVERT: C 92 GLN cc_start: 0.8672 (tt0) cc_final: 0.7238 (tm-30) REVERT: C 162 GLN cc_start: 0.8718 (OUTLIER) cc_final: 0.8489 (tp-100) REVERT: D 73 GLU cc_start: 0.8420 (tt0) cc_final: 0.8212 (tt0) REVERT: D 85 ASP cc_start: 0.8338 (m-30) cc_final: 0.8103 (m-30) REVERT: D 92 GLN cc_start: 0.8273 (tt0) cc_final: 0.7352 (tm-30) REVERT: D 142 ILE cc_start: 0.9236 (tt) cc_final: 0.8932 (tt) REVERT: E 82 ASN cc_start: 0.8804 (m-40) cc_final: 0.8542 (m-40) REVERT: E 96 ASP cc_start: 0.7815 (t0) cc_final: 0.7517 (t0) REVERT: E 108 ILE cc_start: 0.8765 (mt) cc_final: 0.8493 (mp) REVERT: E 112 ASN cc_start: 0.8080 (OUTLIER) cc_final: 0.6753 (p0) REVERT: E 136 GLN cc_start: 0.8430 (tp40) cc_final: 0.7820 (tp40) REVERT: E 142 ILE cc_start: 0.9154 (tt) cc_final: 0.8825 (tt) REVERT: E 174 ARG cc_start: 0.8712 (ttt-90) cc_final: 0.8349 (ttp80) REVERT: F 57 SER cc_start: 0.9478 (t) cc_final: 0.9201 (p) REVERT: F 113 ASP cc_start: 0.7416 (m-30) cc_final: 0.6647 (m-30) REVERT: F 139 LYS cc_start: 0.8752 (ttmm) cc_final: 0.8506 (ttmm) REVERT: G 53 TYR cc_start: 0.9303 (t80) cc_final: 0.8794 (t80) REVERT: G 54 GLN cc_start: 0.8127 (tt0) cc_final: 0.7832 (tt0) REVERT: G 113 ASP cc_start: 0.8141 (m-30) cc_final: 0.7476 (m-30) REVERT: G 135 LEU cc_start: 0.8566 (mt) cc_final: 0.8268 (mp) REVERT: G 162 GLN cc_start: 0.9084 (tm-30) cc_final: 0.8514 (tm-30) REVERT: H 30 ASP cc_start: 0.7672 (OUTLIER) cc_final: 0.7209 (p0) REVERT: H 34 ASP cc_start: 0.8087 (m-30) cc_final: 0.7745 (m-30) REVERT: H 48 MET cc_start: 0.8891 (tmm) cc_final: 0.8376 (ttp) REVERT: H 64 PHE cc_start: 0.9490 (m-10) cc_final: 0.8957 (m-80) REVERT: H 87 LYS cc_start: 0.8957 (mmtt) cc_final: 0.8587 (mmmt) REVERT: H 102 GLN cc_start: 0.6901 (mt0) cc_final: 0.6624 (mp10) REVERT: H 112 ASN cc_start: 0.8680 (OUTLIER) cc_final: 0.7310 (p0) REVERT: H 113 ASP cc_start: 0.8091 (m-30) cc_final: 0.7335 (m-30) REVERT: I 48 MET cc_start: 0.8470 (tmm) cc_final: 0.7910 (tmm) REVERT: I 61 ILE cc_start: 0.9412 (mm) cc_final: 0.9180 (mm) REVERT: I 92 GLN cc_start: 0.8453 (pt0) cc_final: 0.8221 (pt0) REVERT: I 112 ASN cc_start: 0.8381 (OUTLIER) cc_final: 0.7241 (p0) REVERT: I 150 THR cc_start: 0.8595 (OUTLIER) cc_final: 0.8164 (t) REVERT: I 154 ASN cc_start: 0.8840 (m-40) cc_final: 0.8536 (m-40) REVERT: I 162 GLN cc_start: 0.9096 (tm-30) cc_final: 0.8429 (tm-30) REVERT: J 108 ILE cc_start: 0.9223 (mt) cc_final: 0.8883 (pt) REVERT: J 112 ASN cc_start: 0.7900 (OUTLIER) cc_final: 0.6673 (p0) REVERT: K 33 ILE cc_start: 0.9578 (mt) cc_final: 0.9183 (mt) REVERT: K 37 ASN cc_start: 0.9238 (m-40) cc_final: 0.8599 (m110) REVERT: K 113 ASP cc_start: 0.7301 (m-30) cc_final: 0.6750 (m-30) REVERT: K 154 ASN cc_start: 0.9424 (m110) cc_final: 0.8871 (m110) REVERT: K 159 GLU cc_start: 0.7159 (pt0) cc_final: 0.6885 (pt0) REVERT: K 169 LEU cc_start: 0.9356 (mt) cc_final: 0.8827 (mp) REVERT: K 174 ARG cc_start: 0.8452 (ttt180) cc_final: 0.8225 (ttt180) REVERT: K 176 ASP cc_start: 0.8340 (m-30) cc_final: 0.7992 (m-30) REVERT: L 30 ASP cc_start: 0.7547 (OUTLIER) cc_final: 0.7278 (p0) REVERT: L 38 LYS cc_start: 0.9133 (tttm) cc_final: 0.8894 (ttmm) REVERT: L 51 TYR cc_start: 0.8659 (t80) cc_final: 0.8258 (t80) REVERT: L 72 LYS cc_start: 0.8506 (ttpp) cc_final: 0.8151 (mtpt) REVERT: L 98 ASN cc_start: 0.5899 (OUTLIER) cc_final: 0.5398 (p0) REVERT: L 113 ASP cc_start: 0.7854 (m-30) cc_final: 0.7502 (m-30) REVERT: L 115 ARG cc_start: 0.7410 (mmt-90) cc_final: 0.7188 (mpp-170) REVERT: L 118 ILE cc_start: 0.8651 (mt) cc_final: 0.8276 (tp) REVERT: L 137 THR cc_start: 0.8981 (t) cc_final: 0.8716 (t) REVERT: L 148 ASN cc_start: 0.8919 (p0) cc_final: 0.8539 (p0) REVERT: L 150 THR cc_start: 0.8872 (p) cc_final: 0.8563 (m) REVERT: L 176 ASP cc_start: 0.8289 (m-30) cc_final: 0.8066 (m-30) REVERT: M 31 ASP cc_start: 0.9007 (OUTLIER) cc_final: 0.8538 (m-30) REVERT: M 68 ASN cc_start: 0.9123 (t0) cc_final: 0.8760 (t0) REVERT: M 87 LYS cc_start: 0.8998 (mmtt) cc_final: 0.8492 (mmmt) REVERT: M 90 ASP cc_start: 0.8328 (m-30) cc_final: 0.7530 (m-30) REVERT: M 113 ASP cc_start: 0.6796 (m-30) cc_final: 0.6369 (m-30) REVERT: M 169 LEU cc_start: 0.9370 (mt) cc_final: 0.8807 (mt) REVERT: M 181 GLN cc_start: 0.8604 (tt0) cc_final: 0.7855 (tt0) REVERT: N 87 LYS cc_start: 0.8485 (mmtt) cc_final: 0.8216 (mmmt) REVERT: N 88 ILE cc_start: 0.8822 (mt) cc_final: 0.8578 (mt) REVERT: N 142 ILE cc_start: 0.8968 (tt) cc_final: 0.8759 (tt) REVERT: N 147 ASN cc_start: 0.9018 (m-40) cc_final: 0.8196 (t0) REVERT: O 36 PHE cc_start: 0.9512 (m-10) cc_final: 0.9087 (m-10) REVERT: O 137 THR cc_start: 0.8506 (t) cc_final: 0.8236 (t) REVERT: O 139 LYS cc_start: 0.8968 (ttpp) cc_final: 0.8679 (ttpp) REVERT: O 162 GLN cc_start: 0.9021 (OUTLIER) cc_final: 0.8671 (tm130) REVERT: P 48 MET cc_start: 0.8563 (tmm) cc_final: 0.8288 (tmm) REVERT: P 88 ILE cc_start: 0.8944 (mt) cc_final: 0.8662 (mt) REVERT: P 92 GLN cc_start: 0.6997 (pp30) cc_final: 0.6750 (pp30) REVERT: Q 53 TYR cc_start: 0.9435 (t80) cc_final: 0.9166 (t80) REVERT: Q 63 LYS cc_start: 0.9124 (tptt) cc_final: 0.8597 (tptm) REVERT: Q 113 ASP cc_start: 0.7240 (m-30) cc_final: 0.6900 (m-30) REVERT: Q 136 GLN cc_start: 0.8673 (tp40) cc_final: 0.8458 (mm-40) REVERT: Q 154 ASN cc_start: 0.9465 (m-40) cc_final: 0.8593 (m-40) REVERT: Q 159 GLU cc_start: 0.7813 (pt0) cc_final: 0.7284 (pt0) REVERT: Q 162 GLN cc_start: 0.8993 (tm-30) cc_final: 0.8615 (tm-30) REVERT: R 38 LYS cc_start: 0.9299 (tttm) cc_final: 0.8921 (ttmm) REVERT: R 47 LEU cc_start: 0.9296 (tp) cc_final: 0.8995 (tp) REVERT: R 48 MET cc_start: 0.8685 (tmm) cc_final: 0.8160 (tmm) REVERT: R 87 LYS cc_start: 0.8885 (mmtt) cc_final: 0.8576 (mmmt) REVERT: R 92 GLN cc_start: 0.6900 (pp30) cc_final: 0.6591 (pp30) REVERT: R 142 ILE cc_start: 0.9086 (tt) cc_final: 0.8809 (tt) REVERT: S 30 ASP cc_start: 0.8328 (p0) cc_final: 0.8050 (p0) REVERT: S 31 ASP cc_start: 0.8160 (t70) cc_final: 0.7679 (t0) REVERT: S 68 ASN cc_start: 0.9678 (t0) cc_final: 0.9338 (t0) REVERT: S 73 GLU cc_start: 0.8280 (tt0) cc_final: 0.8024 (tt0) REVERT: S 96 ASP cc_start: 0.7945 (t0) cc_final: 0.7546 (t0) REVERT: S 102 GLN cc_start: 0.7584 (pm20) cc_final: 0.7275 (pm20) REVERT: S 137 THR cc_start: 0.8994 (t) cc_final: 0.8635 (t) REVERT: S 142 ILE cc_start: 0.9178 (tt) cc_final: 0.8867 (tt) REVERT: S 162 GLN cc_start: 0.9249 (OUTLIER) cc_final: 0.8906 (tm-30) REVERT: S 176 ASP cc_start: 0.8336 (m-30) cc_final: 0.7909 (m-30) REVERT: T 57 SER cc_start: 0.9517 (OUTLIER) cc_final: 0.9091 (p) REVERT: T 80 MET cc_start: 0.8715 (mmp) cc_final: 0.8402 (mmp) REVERT: T 90 ASP cc_start: 0.7972 (m-30) cc_final: 0.7643 (m-30) REVERT: T 113 ASP cc_start: 0.7746 (m-30) cc_final: 0.7385 (m-30) REVERT: T 176 ASP cc_start: 0.7582 (m-30) cc_final: 0.7360 (m-30) REVERT: U 38 LYS cc_start: 0.9481 (tttm) cc_final: 0.8902 (ttmm) REVERT: U 96 ASP cc_start: 0.8062 (t0) cc_final: 0.7532 (t0) REVERT: U 137 THR cc_start: 0.8701 (t) cc_final: 0.8408 (t) REVERT: U 147 ASN cc_start: 0.9051 (m-40) cc_final: 0.8399 (t0) REVERT: U 159 GLU cc_start: 0.7307 (pt0) cc_final: 0.7010 (pt0) REVERT: V 29 LYS cc_start: 0.8694 (ttmm) cc_final: 0.8300 (ttmm) REVERT: V 34 ASP cc_start: 0.7544 (m-30) cc_final: 0.7310 (m-30) REVERT: V 96 ASP cc_start: 0.8020 (t0) cc_final: 0.7756 (t70) REVERT: V 113 ASP cc_start: 0.7483 (m-30) cc_final: 0.7032 (m-30) REVERT: V 139 LYS cc_start: 0.8579 (ttpp) cc_final: 0.8260 (ttmm) REVERT: V 155 ASN cc_start: 0.8806 (m-40) cc_final: 0.8194 (m110) REVERT: V 165 ASN cc_start: 0.9299 (m-40) cc_final: 0.9011 (m-40) REVERT: W 31 ASP cc_start: 0.8264 (t70) cc_final: 0.7652 (t70) REVERT: W 38 LYS cc_start: 0.9345 (tttm) cc_final: 0.8946 (ttmm) REVERT: W 48 MET cc_start: 0.8127 (tmm) cc_final: 0.7135 (ttm) REVERT: W 88 ILE cc_start: 0.8904 (tt) cc_final: 0.8421 (pt) REVERT: W 174 ARG cc_start: 0.8779 (ttp80) cc_final: 0.8552 (mtp180) REVERT: W 177 MET cc_start: 0.8601 (mmm) cc_final: 0.8273 (mmm) REVERT: W 183 ARG cc_start: 0.9077 (mtm-85) cc_final: 0.8574 (mtp180) REVERT: X 53 TYR cc_start: 0.9327 (t80) cc_final: 0.8777 (t80) REVERT: X 61 ILE cc_start: 0.9675 (mt) cc_final: 0.9235 (tt) REVERT: X 80 MET cc_start: 0.8172 (mmm) cc_final: 0.7826 (mtt) REVERT: X 85 ASP cc_start: 0.8560 (t0) cc_final: 0.8304 (t0) REVERT: X 113 ASP cc_start: 0.7826 (m-30) cc_final: 0.7212 (m-30) REVERT: X 157 GLN cc_start: 0.8940 (tp40) cc_final: 0.8696 (tp40) REVERT: X 174 ARG cc_start: 0.8896 (ttt180) cc_final: 0.8328 (ttp80) REVERT: Y 43 GLN cc_start: 0.9280 (mm110) cc_final: 0.8833 (mm110) REVERT: Y 52 MET cc_start: 0.8775 (mtp) cc_final: 0.8514 (ttm) REVERT: Y 54 GLN cc_start: 0.7143 (tt0) cc_final: 0.6740 (tt0) REVERT: Y 58 ASP cc_start: 0.8187 (m-30) cc_final: 0.7853 (m-30) REVERT: Y 115 ARG cc_start: 0.7898 (mmp80) cc_final: 0.7560 (tpp-160) REVERT: Y 150 THR cc_start: 0.9078 (OUTLIER) cc_final: 0.8617 (m) REVERT: Y 154 ASN cc_start: 0.9480 (m-40) cc_final: 0.8617 (m-40) REVERT: Y 181 GLN cc_start: 0.8435 (tt0) cc_final: 0.7823 (tt0) REVERT: Z 24 LEU cc_start: 0.8046 (mt) cc_final: 0.7642 (mt) REVERT: Z 30 ASP cc_start: 0.8374 (p0) cc_final: 0.7812 (p0) REVERT: Z 34 ASP cc_start: 0.7987 (m-30) cc_final: 0.7390 (m-30) REVERT: Z 72 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8433 (mtmm) REVERT: Z 123 ILE cc_start: 0.9006 (mt) cc_final: 0.8686 (mp) REVERT: a 37 ASN cc_start: 0.9157 (m-40) cc_final: 0.8866 (m110) REVERT: a 52 MET cc_start: 0.8451 (mtp) cc_final: 0.8108 (ttm) REVERT: a 63 LYS cc_start: 0.9256 (tptp) cc_final: 0.8723 (tttp) REVERT: a 78 GLN cc_start: 0.8386 (pt0) cc_final: 0.8003 (pm20) REVERT: a 92 GLN cc_start: 0.7447 (pp30) cc_final: 0.7104 (pp30) REVERT: a 151 THR cc_start: 0.8860 (p) cc_final: 0.8408 (m) REVERT: b 39 LEU cc_start: 0.8816 (mt) cc_final: 0.8342 (mt) REVERT: b 58 ASP cc_start: 0.8047 (m-30) cc_final: 0.7809 (m-30) REVERT: b 69 GLU cc_start: 0.8472 (mm-30) cc_final: 0.7999 (mt-10) REVERT: b 165 ASN cc_start: 0.9436 (m-40) cc_final: 0.9194 (m110) REVERT: b 174 ARG cc_start: 0.8440 (ttt180) cc_final: 0.8069 (ttp80) REVERT: b 180 LEU cc_start: 0.8950 (tp) cc_final: 0.8641 (tp) REVERT: b 182 TYR cc_start: 0.8890 (t80) cc_final: 0.8632 (t80) REVERT: b 183 ARG cc_start: 0.9100 (mtm-85) cc_final: 0.8465 (mtp85) REVERT: b 184 THR cc_start: 0.8843 (m) cc_final: 0.8532 (m) outliers start: 292 outliers final: 226 residues processed: 2042 average time/residue: 0.4411 time to fit residues: 1467.7501 Evaluate side-chains 2108 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 1865 time to evaluate : 4.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 29 LYS Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 112 ASN Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 162 GLN Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 171 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 112 ASN Chi-restraints excluded: chain E residue 137 THR Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 30 ASP Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 98 ASN Chi-restraints excluded: chain G residue 119 THR Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 30 ASP Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 75 THR Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 32 VAL Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 112 ASN Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 98 ASN Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 156 SER Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 30 ASP Chi-restraints excluded: chain L residue 31 ASP Chi-restraints excluded: chain L residue 84 VAL Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 112 ASN Chi-restraints excluded: chain L residue 143 SER Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 161 GLN Chi-restraints excluded: chain L residue 166 THR Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 160 ILE Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 30 ASP Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 112 ASN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 172 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 27 MET Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 78 GLN Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 112 ASN Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 112 ASN Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 170 LEU Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 112 ASN Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 79 LYS Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 150 THR Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 164 SER Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 78 GLN Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 112 ASN Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain W residue 152 THR Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 88 ILE Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain Y residue 48 MET Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 72 LYS Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 60 SER Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 154 optimal weight: 0.9980 chunk 414 optimal weight: 1.9990 chunk 90 optimal weight: 3.9990 chunk 270 optimal weight: 2.9990 chunk 113 optimal weight: 10.0000 chunk 460 optimal weight: 3.9990 chunk 382 optimal weight: 1.9990 chunk 213 optimal weight: 0.0970 chunk 38 optimal weight: 0.8980 chunk 152 optimal weight: 3.9990 chunk 241 optimal weight: 0.7980 overall best weight: 0.9580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 ASN ** G 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 68 ASN K 92 GLN K 147 ASN ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 68 ASN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 168 ASN M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN O 162 GLN O 168 ASN ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 154 ASN P 162 GLN P 168 ASN Q 56 GLN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 56 GLN T 168 ASN U 68 ASN U 78 GLN ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 168 ASN ** Z 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 GLN ** Z 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 56 GLN a 68 ASN a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 GLN b 68 ASN ** b 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.4807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 36484 Z= 0.196 Angle : 0.586 10.963 49280 Z= 0.306 Chirality : 0.039 0.219 5908 Planarity : 0.004 0.062 6468 Dihedral : 7.416 89.925 5017 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.12 % Favored : 92.88 % Rotamer: Outliers : 7.37 % Allowed : 27.90 % Favored : 64.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.12), residues: 4732 helix: 1.40 (0.09), residues: 3332 sheet: None (None), residues: 0 loop : -1.91 (0.17), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.020 0.001 PHE P 64 TYR 0.021 0.001 TYR V 182 ARG 0.004 0.000 ARG a 183 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2215 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1918 time to evaluate : 4.319 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 TYR cc_start: 0.9249 (t80) cc_final: 0.8842 (t80) REVERT: A 78 GLN cc_start: 0.8219 (OUTLIER) cc_final: 0.7768 (mt0) REVERT: A 82 ASN cc_start: 0.8658 (m-40) cc_final: 0.8226 (m-40) REVERT: A 162 GLN cc_start: 0.8543 (tm-30) cc_final: 0.7323 (mp10) REVERT: B 82 ASN cc_start: 0.8966 (m-40) cc_final: 0.8568 (m-40) REVERT: B 85 ASP cc_start: 0.8640 (t0) cc_final: 0.8351 (t0) REVERT: B 90 ASP cc_start: 0.8615 (m-30) cc_final: 0.8382 (m-30) REVERT: B 108 ILE cc_start: 0.9022 (mt) cc_final: 0.8723 (mt) REVERT: B 112 ASN cc_start: 0.7830 (OUTLIER) cc_final: 0.7000 (p0) REVERT: B 113 ASP cc_start: 0.7330 (m-30) cc_final: 0.6746 (m-30) REVERT: B 157 GLN cc_start: 0.9099 (tp-100) cc_final: 0.8497 (tp40) REVERT: B 169 LEU cc_start: 0.9339 (mt) cc_final: 0.8939 (mt) REVERT: C 38 LYS cc_start: 0.9304 (tttp) cc_final: 0.9028 (tttm) REVERT: C 82 ASN cc_start: 0.8530 (m-40) cc_final: 0.8068 (m-40) REVERT: C 85 ASP cc_start: 0.8529 (t0) cc_final: 0.8231 (t0) REVERT: D 48 MET cc_start: 0.8395 (tmm) cc_final: 0.7459 (ttt) REVERT: D 85 ASP cc_start: 0.8418 (m-30) cc_final: 0.8204 (m-30) REVERT: D 92 GLN cc_start: 0.8301 (tt0) cc_final: 0.7350 (tm-30) REVERT: D 142 ILE cc_start: 0.9234 (tt) cc_final: 0.8940 (tt) REVERT: E 72 LYS cc_start: 0.8655 (ttpp) cc_final: 0.8282 (ptpp) REVERT: E 82 ASN cc_start: 0.8779 (m-40) cc_final: 0.8520 (m-40) REVERT: E 96 ASP cc_start: 0.7792 (t0) cc_final: 0.7455 (t0) REVERT: E 108 ILE cc_start: 0.8704 (mt) cc_final: 0.8423 (mp) REVERT: E 112 ASN cc_start: 0.7879 (OUTLIER) cc_final: 0.6411 (p0) REVERT: E 136 GLN cc_start: 0.8416 (tp40) cc_final: 0.7824 (tp40) REVERT: E 142 ILE cc_start: 0.9149 (tt) cc_final: 0.8819 (tt) REVERT: E 181 GLN cc_start: 0.8893 (OUTLIER) cc_final: 0.8692 (pt0) REVERT: F 27 MET cc_start: 0.8436 (mtp) cc_final: 0.8222 (mtp) REVERT: F 57 SER cc_start: 0.9479 (t) cc_final: 0.9190 (p) REVERT: F 82 ASN cc_start: 0.8572 (m110) cc_final: 0.8338 (m110) REVERT: F 113 ASP cc_start: 0.7447 (m-30) cc_final: 0.6636 (m-30) REVERT: G 53 TYR cc_start: 0.9305 (t80) cc_final: 0.8463 (t80) REVERT: G 54 GLN cc_start: 0.8124 (tt0) cc_final: 0.7847 (tt0) REVERT: G 68 ASN cc_start: 0.9130 (t0) cc_final: 0.8825 (t160) REVERT: G 113 ASP cc_start: 0.8146 (m-30) cc_final: 0.7510 (m-30) REVERT: G 135 LEU cc_start: 0.8575 (mt) cc_final: 0.8274 (mp) REVERT: G 162 GLN cc_start: 0.9091 (tm-30) cc_final: 0.8500 (tm-30) REVERT: H 34 ASP cc_start: 0.8149 (m-30) cc_final: 0.7818 (m-30) REVERT: H 48 MET cc_start: 0.8839 (tmm) cc_final: 0.8372 (ttp) REVERT: H 60 SER cc_start: 0.9230 (OUTLIER) cc_final: 0.8165 (t) REVERT: H 64 PHE cc_start: 0.9491 (m-10) cc_final: 0.8992 (m-10) REVERT: H 87 LYS cc_start: 0.8963 (mmtt) cc_final: 0.8594 (mmmt) REVERT: H 102 GLN cc_start: 0.6939 (mt0) cc_final: 0.6650 (mp10) REVERT: H 112 ASN cc_start: 0.8646 (OUTLIER) cc_final: 0.7244 (p0) REVERT: H 113 ASP cc_start: 0.8107 (m-30) cc_final: 0.7356 (m-30) REVERT: I 48 MET cc_start: 0.8476 (tmm) cc_final: 0.7902 (tmm) REVERT: I 92 GLN cc_start: 0.8432 (pt0) cc_final: 0.8140 (pt0) REVERT: I 112 ASN cc_start: 0.8306 (OUTLIER) cc_final: 0.7125 (p0) REVERT: I 150 THR cc_start: 0.8569 (OUTLIER) cc_final: 0.7901 (t) REVERT: I 154 ASN cc_start: 0.8802 (m-40) cc_final: 0.8357 (m-40) REVERT: J 53 TYR cc_start: 0.9254 (t80) cc_final: 0.8931 (t80) REVERT: J 80 MET cc_start: 0.8962 (mmm) cc_final: 0.7936 (mmm) REVERT: J 108 ILE cc_start: 0.9142 (mt) cc_final: 0.8745 (pt) REVERT: J 112 ASN cc_start: 0.7805 (OUTLIER) cc_final: 0.6866 (p0) REVERT: J 113 ASP cc_start: 0.6905 (m-30) cc_final: 0.6478 (m-30) REVERT: K 37 ASN cc_start: 0.9208 (m-40) cc_final: 0.8545 (m-40) REVERT: K 113 ASP cc_start: 0.7328 (m-30) cc_final: 0.6781 (m-30) REVERT: K 139 LYS cc_start: 0.8822 (ttpp) cc_final: 0.8084 (ttmt) REVERT: K 154 ASN cc_start: 0.9401 (m110) cc_final: 0.8871 (m110) REVERT: K 159 GLU cc_start: 0.7098 (pt0) cc_final: 0.6775 (pt0) REVERT: K 169 LEU cc_start: 0.9356 (mt) cc_final: 0.8836 (mp) REVERT: K 176 ASP cc_start: 0.8350 (m-30) cc_final: 0.8001 (m-30) REVERT: L 38 LYS cc_start: 0.9145 (tttm) cc_final: 0.8900 (ttmm) REVERT: L 51 TYR cc_start: 0.8785 (t80) cc_final: 0.8388 (t80) REVERT: L 98 ASN cc_start: 0.5929 (OUTLIER) cc_final: 0.5474 (p0) REVERT: L 113 ASP cc_start: 0.7787 (m-30) cc_final: 0.7347 (m-30) REVERT: L 118 ILE cc_start: 0.8578 (mt) cc_final: 0.8292 (tp) REVERT: L 137 THR cc_start: 0.8992 (t) cc_final: 0.8714 (t) REVERT: L 148 ASN cc_start: 0.8917 (p0) cc_final: 0.8581 (p0) REVERT: L 150 THR cc_start: 0.8856 (p) cc_final: 0.8561 (m) REVERT: M 31 ASP cc_start: 0.8967 (OUTLIER) cc_final: 0.8518 (m-30) REVERT: M 87 LYS cc_start: 0.8917 (mmtt) cc_final: 0.8346 (mmmt) REVERT: M 90 ASP cc_start: 0.8303 (m-30) cc_final: 0.7480 (m-30) REVERT: M 113 ASP cc_start: 0.6781 (m-30) cc_final: 0.6462 (m-30) REVERT: M 169 LEU cc_start: 0.9357 (mt) cc_final: 0.8810 (mt) REVERT: M 181 GLN cc_start: 0.8578 (tt0) cc_final: 0.7866 (tt0) REVERT: N 87 LYS cc_start: 0.8572 (mmtt) cc_final: 0.8317 (mmmt) REVERT: N 88 ILE cc_start: 0.8842 (mt) cc_final: 0.8069 (mt) REVERT: N 115 ARG cc_start: 0.6753 (mmt-90) cc_final: 0.5222 (mmt-90) REVERT: N 142 ILE cc_start: 0.8959 (tt) cc_final: 0.8720 (tt) REVERT: N 147 ASN cc_start: 0.9022 (m-40) cc_final: 0.8248 (t0) REVERT: O 36 PHE cc_start: 0.9507 (m-10) cc_final: 0.9086 (m-10) REVERT: O 137 THR cc_start: 0.8606 (t) cc_final: 0.8386 (t) REVERT: O 162 GLN cc_start: 0.9023 (OUTLIER) cc_final: 0.8428 (tm130) REVERT: P 88 ILE cc_start: 0.8951 (mt) cc_final: 0.8693 (mt) REVERT: P 148 ASN cc_start: 0.8845 (p0) cc_final: 0.8452 (p0) REVERT: P 155 ASN cc_start: 0.8660 (m-40) cc_final: 0.8432 (m110) REVERT: Q 53 TYR cc_start: 0.9406 (t80) cc_final: 0.9000 (t80) REVERT: Q 63 LYS cc_start: 0.9101 (tptt) cc_final: 0.8614 (tptm) REVERT: Q 80 MET cc_start: 0.9034 (mmp) cc_final: 0.8705 (mmp) REVERT: Q 113 ASP cc_start: 0.7178 (m-30) cc_final: 0.6864 (m-30) REVERT: Q 136 GLN cc_start: 0.8688 (tp40) cc_final: 0.8468 (mm-40) REVERT: Q 154 ASN cc_start: 0.9440 (m-40) cc_final: 0.8694 (m-40) REVERT: Q 159 GLU cc_start: 0.7763 (pt0) cc_final: 0.7175 (pt0) REVERT: Q 162 GLN cc_start: 0.9003 (tm-30) cc_final: 0.8652 (tm-30) REVERT: R 27 MET cc_start: 0.8324 (mtp) cc_final: 0.7452 (ttm) REVERT: R 38 LYS cc_start: 0.9355 (tttm) cc_final: 0.8970 (ttmm) REVERT: R 47 LEU cc_start: 0.9271 (tp) cc_final: 0.8984 (tp) REVERT: R 48 MET cc_start: 0.8668 (tmm) cc_final: 0.8281 (tmm) REVERT: R 87 LYS cc_start: 0.8912 (mmtt) cc_final: 0.8595 (mmmt) REVERT: R 92 GLN cc_start: 0.6765 (pp30) cc_final: 0.6491 (pp30) REVERT: R 142 ILE cc_start: 0.9091 (tt) cc_final: 0.8821 (tt) REVERT: S 30 ASP cc_start: 0.8356 (p0) cc_final: 0.8108 (p0) REVERT: S 68 ASN cc_start: 0.9706 (t0) cc_final: 0.9357 (t0) REVERT: S 73 GLU cc_start: 0.8286 (tt0) cc_final: 0.8028 (tt0) REVERT: S 96 ASP cc_start: 0.7902 (t0) cc_final: 0.7519 (t0) REVERT: S 98 ASN cc_start: 0.7484 (OUTLIER) cc_final: 0.7148 (p0) REVERT: S 102 GLN cc_start: 0.7586 (pm20) cc_final: 0.7288 (pm20) REVERT: S 137 THR cc_start: 0.8989 (t) cc_final: 0.8637 (t) REVERT: S 142 ILE cc_start: 0.9179 (tt) cc_final: 0.8857 (tt) REVERT: S 162 GLN cc_start: 0.9240 (OUTLIER) cc_final: 0.8898 (tm-30) REVERT: S 176 ASP cc_start: 0.8274 (m-30) cc_final: 0.7866 (m-30) REVERT: T 57 SER cc_start: 0.9480 (OUTLIER) cc_final: 0.9054 (p) REVERT: T 80 MET cc_start: 0.8755 (mmp) cc_final: 0.8242 (mmp) REVERT: T 90 ASP cc_start: 0.8110 (m-30) cc_final: 0.7728 (m-30) REVERT: T 113 ASP cc_start: 0.7728 (m-30) cc_final: 0.7358 (m-30) REVERT: T 176 ASP cc_start: 0.7397 (m-30) cc_final: 0.7197 (m-30) REVERT: U 38 LYS cc_start: 0.9470 (tttm) cc_final: 0.8899 (ttmm) REVERT: U 90 ASP cc_start: 0.8417 (m-30) cc_final: 0.8014 (m-30) REVERT: U 96 ASP cc_start: 0.8141 (t0) cc_final: 0.7627 (t0) REVERT: U 137 THR cc_start: 0.8679 (t) cc_final: 0.8408 (t) REVERT: U 147 ASN cc_start: 0.9003 (m-40) cc_final: 0.8400 (t0) REVERT: U 154 ASN cc_start: 0.8688 (m110) cc_final: 0.8420 (m110) REVERT: U 159 GLU cc_start: 0.7289 (pt0) cc_final: 0.6976 (pt0) REVERT: V 29 LYS cc_start: 0.8679 (ttmm) cc_final: 0.8320 (ttmm) REVERT: V 34 ASP cc_start: 0.7504 (m-30) cc_final: 0.7272 (m-30) REVERT: V 96 ASP cc_start: 0.7997 (t0) cc_final: 0.7734 (t70) REVERT: V 113 ASP cc_start: 0.7440 (m-30) cc_final: 0.6981 (m-30) REVERT: V 139 LYS cc_start: 0.8540 (ttpp) cc_final: 0.8312 (ttmm) REVERT: V 155 ASN cc_start: 0.8901 (m-40) cc_final: 0.8408 (m-40) REVERT: V 165 ASN cc_start: 0.9318 (m-40) cc_final: 0.9045 (m-40) REVERT: W 29 LYS cc_start: 0.8170 (tppt) cc_final: 0.7797 (mmmm) REVERT: W 38 LYS cc_start: 0.9359 (tttm) cc_final: 0.8955 (ttmm) REVERT: W 48 MET cc_start: 0.8113 (tmm) cc_final: 0.7135 (ttm) REVERT: W 88 ILE cc_start: 0.8822 (tt) cc_final: 0.8549 (pt) REVERT: W 174 ARG cc_start: 0.8778 (ttp80) cc_final: 0.8525 (mtp180) REVERT: W 183 ARG cc_start: 0.9040 (mtm-85) cc_final: 0.8493 (mtp180) REVERT: X 51 TYR cc_start: 0.8818 (t80) cc_final: 0.7787 (t80) REVERT: X 53 TYR cc_start: 0.9338 (t80) cc_final: 0.8827 (t80) REVERT: X 61 ILE cc_start: 0.9677 (mt) cc_final: 0.9219 (tt) REVERT: X 80 MET cc_start: 0.7904 (mmm) cc_final: 0.7602 (mtt) REVERT: X 85 ASP cc_start: 0.8584 (t0) cc_final: 0.8252 (t0) REVERT: X 113 ASP cc_start: 0.7949 (m-30) cc_final: 0.7251 (m-30) REVERT: X 157 GLN cc_start: 0.8987 (tp40) cc_final: 0.8741 (tp40) REVERT: X 162 GLN cc_start: 0.8226 (tm-30) cc_final: 0.7423 (mp10) REVERT: X 174 ARG cc_start: 0.8891 (ttt180) cc_final: 0.8303 (ttp80) REVERT: X 190 LEU cc_start: 0.8769 (mt) cc_final: 0.7904 (mp) REVERT: Y 43 GLN cc_start: 0.9258 (mm110) cc_final: 0.8827 (mm110) REVERT: Y 52 MET cc_start: 0.8754 (mtp) cc_final: 0.8496 (ttm) REVERT: Y 54 GLN cc_start: 0.7122 (tt0) cc_final: 0.6715 (tt0) REVERT: Y 58 ASP cc_start: 0.8179 (m-30) cc_final: 0.7842 (m-30) REVERT: Y 78 GLN cc_start: 0.7818 (pm20) cc_final: 0.7412 (pm20) REVERT: Y 112 ASN cc_start: 0.6882 (OUTLIER) cc_final: 0.6109 (m-40) REVERT: Y 150 THR cc_start: 0.9035 (OUTLIER) cc_final: 0.8618 (m) REVERT: Y 154 ASN cc_start: 0.9490 (m-40) cc_final: 0.8686 (m-40) REVERT: Y 181 GLN cc_start: 0.8424 (tt0) cc_final: 0.7851 (tt0) REVERT: Y 183 ARG cc_start: 0.9186 (mtm-85) cc_final: 0.8821 (mtm110) REVERT: Z 24 LEU cc_start: 0.8078 (mt) cc_final: 0.7662 (mt) REVERT: Z 30 ASP cc_start: 0.8400 (p0) cc_final: 0.7798 (p0) REVERT: Z 34 ASP cc_start: 0.7949 (m-30) cc_final: 0.7360 (m-30) REVERT: Z 174 ARG cc_start: 0.8407 (ttt-90) cc_final: 0.8174 (ttt-90) REVERT: a 52 MET cc_start: 0.8380 (mtp) cc_final: 0.8056 (ttm) REVERT: a 63 LYS cc_start: 0.9252 (tptp) cc_final: 0.8742 (tttp) REVERT: a 151 THR cc_start: 0.8831 (p) cc_final: 0.8387 (m) REVERT: b 23 ASP cc_start: 0.8271 (t70) cc_final: 0.7664 (p0) REVERT: b 58 ASP cc_start: 0.8008 (m-30) cc_final: 0.7795 (m-30) REVERT: b 69 GLU cc_start: 0.8469 (mm-30) cc_final: 0.7908 (mt-10) REVERT: b 79 LYS cc_start: 0.9007 (ttpp) cc_final: 0.8780 (ttpp) REVERT: b 157 GLN cc_start: 0.9266 (tp40) cc_final: 0.8765 (tp40) REVERT: b 165 ASN cc_start: 0.9434 (m-40) cc_final: 0.8955 (m-40) REVERT: b 174 ARG cc_start: 0.8452 (ttt180) cc_final: 0.8067 (ttp80) REVERT: b 183 ARG cc_start: 0.9107 (mtm-85) cc_final: 0.8647 (mtp85) outliers start: 297 outliers final: 235 residues processed: 2021 average time/residue: 0.4398 time to fit residues: 1446.8211 Evaluate side-chains 2110 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1858 time to evaluate : 4.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 112 ASN Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 171 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain E residue 32 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 112 ASN Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 111 ILE Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 98 ASN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 60 SER Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 90 ASP Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 112 ASN Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 160 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 31 ASP Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 98 ASN Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 112 ASN Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 31 ASP Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 112 ASN Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 161 GLN Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 172 SER Chi-restraints excluded: chain N residue 30 ASP Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 112 ASN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 172 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 27 MET Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 78 GLN Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 112 ASN Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 152 THR Chi-restraints excluded: chain O residue 162 GLN Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain P residue 190 LEU Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 112 ASN Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 30 ASP Chi-restraints excluded: chain R residue 60 SER Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 175 SER Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 75 THR Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 112 ASN Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain S residue 175 SER Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 107 VAL Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 164 SER Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 112 ASN Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain W residue 152 THR Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 91 VAL Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 48 MET Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 112 ASN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 156 SER Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 84 VAL Chi-restraints excluded: chain a residue 91 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 113 ASP Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 60 SER Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 78 GLN Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 444 optimal weight: 2.9990 chunk 51 optimal weight: 6.9990 chunk 262 optimal weight: 4.9990 chunk 336 optimal weight: 0.9980 chunk 260 optimal weight: 3.9990 chunk 387 optimal weight: 0.6980 chunk 257 optimal weight: 1.9990 chunk 458 optimal weight: 4.9990 chunk 287 optimal weight: 0.8980 chunk 279 optimal weight: 0.0980 chunk 211 optimal weight: 0.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN D 82 ASN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 43 GLN ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 92 GLN ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 68 ASN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 181 GLN ** N 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN ** P 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 162 GLN Q 168 ASN R 68 ASN R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 ASN Y 154 ASN Y 168 ASN Z 68 ASN ** Z 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 68 ASN ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 165 ASN b 56 GLN b 161 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.5042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 36484 Z= 0.178 Angle : 0.586 10.949 49280 Z= 0.304 Chirality : 0.038 0.229 5908 Planarity : 0.004 0.065 6468 Dihedral : 7.327 89.734 5016 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 10.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.29 % Favored : 92.71 % Rotamer: Outliers : 6.87 % Allowed : 29.41 % Favored : 63.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.13), residues: 4732 helix: 1.58 (0.09), residues: 3360 sheet: None (None), residues: 0 loop : -2.17 (0.16), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.021 0.001 PHE P 64 TYR 0.022 0.001 TYR E 53 ARG 0.005 0.000 ARG Z 183 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2220 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1943 time to evaluate : 4.430 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 TYR cc_start: 0.9242 (t80) cc_final: 0.8776 (t80) REVERT: A 68 ASN cc_start: 0.9287 (t0) cc_final: 0.8818 (t0) REVERT: A 78 GLN cc_start: 0.8263 (OUTLIER) cc_final: 0.7684 (mt0) REVERT: A 82 ASN cc_start: 0.8662 (m-40) cc_final: 0.8014 (m-40) REVERT: A 162 GLN cc_start: 0.8621 (tm-30) cc_final: 0.7327 (mp10) REVERT: B 31 ASP cc_start: 0.8429 (m-30) cc_final: 0.7747 (m-30) REVERT: B 82 ASN cc_start: 0.8998 (m-40) cc_final: 0.8641 (m110) REVERT: B 85 ASP cc_start: 0.8689 (t0) cc_final: 0.8363 (t0) REVERT: B 108 ILE cc_start: 0.9014 (mt) cc_final: 0.8723 (mt) REVERT: B 112 ASN cc_start: 0.7756 (OUTLIER) cc_final: 0.6901 (p0) REVERT: B 113 ASP cc_start: 0.7376 (m-30) cc_final: 0.6771 (m-30) REVERT: B 157 GLN cc_start: 0.9134 (tp-100) cc_final: 0.8508 (tp40) REVERT: B 169 LEU cc_start: 0.9325 (mt) cc_final: 0.8939 (mt) REVERT: C 38 LYS cc_start: 0.9236 (tttp) cc_final: 0.8916 (tttm) REVERT: C 48 MET cc_start: 0.8947 (tmm) cc_final: 0.8606 (tmm) REVERT: C 82 ASN cc_start: 0.8730 (m-40) cc_final: 0.8180 (m-40) REVERT: C 85 ASP cc_start: 0.8522 (t0) cc_final: 0.8237 (t0) REVERT: C 189 SER cc_start: 0.8518 (m) cc_final: 0.8281 (p) REVERT: D 48 MET cc_start: 0.8237 (tmm) cc_final: 0.7486 (ttt) REVERT: D 63 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8707 (ttmm) REVERT: D 85 ASP cc_start: 0.8333 (m-30) cc_final: 0.8109 (m-30) REVERT: D 92 GLN cc_start: 0.8426 (tt0) cc_final: 0.7442 (tm-30) REVERT: E 82 ASN cc_start: 0.8779 (m-40) cc_final: 0.8497 (m-40) REVERT: E 96 ASP cc_start: 0.7854 (t0) cc_final: 0.7497 (t0) REVERT: E 108 ILE cc_start: 0.8619 (mt) cc_final: 0.8317 (mp) REVERT: E 112 ASN cc_start: 0.7872 (OUTLIER) cc_final: 0.6445 (p0) REVERT: E 142 ILE cc_start: 0.9145 (tt) cc_final: 0.8819 (tt) REVERT: E 181 GLN cc_start: 0.8792 (OUTLIER) cc_final: 0.8572 (pt0) REVERT: F 27 MET cc_start: 0.8443 (mtp) cc_final: 0.8235 (mtp) REVERT: F 57 SER cc_start: 0.9461 (t) cc_final: 0.9179 (p) REVERT: F 174 ARG cc_start: 0.8675 (ttp80) cc_final: 0.8316 (ttp80) REVERT: G 53 TYR cc_start: 0.9293 (t80) cc_final: 0.8441 (t80) REVERT: G 54 GLN cc_start: 0.8098 (tt0) cc_final: 0.7830 (tt0) REVERT: G 113 ASP cc_start: 0.8146 (m-30) cc_final: 0.7766 (m-30) REVERT: G 135 LEU cc_start: 0.8582 (mt) cc_final: 0.8284 (mp) REVERT: G 162 GLN cc_start: 0.9171 (tm-30) cc_final: 0.8631 (tm-30) REVERT: H 34 ASP cc_start: 0.8187 (m-30) cc_final: 0.7927 (m-30) REVERT: H 48 MET cc_start: 0.8795 (tmm) cc_final: 0.8391 (ttp) REVERT: H 64 PHE cc_start: 0.9440 (m-10) cc_final: 0.9102 (m-10) REVERT: H 87 LYS cc_start: 0.8928 (mmtt) cc_final: 0.8546 (mmmt) REVERT: H 102 GLN cc_start: 0.6935 (mt0) cc_final: 0.6669 (mp10) REVERT: H 112 ASN cc_start: 0.8582 (OUTLIER) cc_final: 0.7115 (p0) REVERT: H 113 ASP cc_start: 0.8188 (m-30) cc_final: 0.7498 (m-30) REVERT: H 142 ILE cc_start: 0.9182 (tt) cc_final: 0.8824 (tt) REVERT: I 92 GLN cc_start: 0.8338 (pt0) cc_final: 0.8118 (pt0) REVERT: I 112 ASN cc_start: 0.8248 (OUTLIER) cc_final: 0.6977 (p0) REVERT: I 150 THR cc_start: 0.8506 (OUTLIER) cc_final: 0.7830 (t) REVERT: I 154 ASN cc_start: 0.8736 (m-40) cc_final: 0.8349 (m-40) REVERT: J 80 MET cc_start: 0.9022 (mmm) cc_final: 0.7824 (mmm) REVERT: J 108 ILE cc_start: 0.9092 (mt) cc_final: 0.8690 (pt) REVERT: J 112 ASN cc_start: 0.7928 (OUTLIER) cc_final: 0.6983 (p0) REVERT: J 113 ASP cc_start: 0.6925 (m-30) cc_final: 0.6532 (m-30) REVERT: J 162 GLN cc_start: 0.9295 (tm-30) cc_final: 0.8888 (tm-30) REVERT: K 37 ASN cc_start: 0.9172 (m-40) cc_final: 0.8448 (m110) REVERT: K 113 ASP cc_start: 0.7367 (m-30) cc_final: 0.6843 (m-30) REVERT: K 142 ILE cc_start: 0.8981 (tt) cc_final: 0.8531 (tt) REVERT: K 154 ASN cc_start: 0.9342 (m110) cc_final: 0.8825 (m110) REVERT: K 159 GLU cc_start: 0.7049 (pt0) cc_final: 0.6767 (pt0) REVERT: K 169 LEU cc_start: 0.9352 (mt) cc_final: 0.8832 (mp) REVERT: K 176 ASP cc_start: 0.8364 (m-30) cc_final: 0.8025 (m-30) REVERT: L 38 LYS cc_start: 0.9145 (tttm) cc_final: 0.8897 (ttmm) REVERT: L 51 TYR cc_start: 0.8764 (t80) cc_final: 0.8381 (t80) REVERT: L 72 LYS cc_start: 0.8385 (ttpp) cc_final: 0.8010 (mtpt) REVERT: L 98 ASN cc_start: 0.6037 (OUTLIER) cc_final: 0.5635 (p0) REVERT: L 113 ASP cc_start: 0.7812 (m-30) cc_final: 0.7304 (m-30) REVERT: L 115 ARG cc_start: 0.7598 (tpp-160) cc_final: 0.7243 (tpp-160) REVERT: L 118 ILE cc_start: 0.8566 (mt) cc_final: 0.8272 (tp) REVERT: L 137 THR cc_start: 0.8972 (t) cc_final: 0.8728 (t) REVERT: L 148 ASN cc_start: 0.8861 (p0) cc_final: 0.8556 (p0) REVERT: L 150 THR cc_start: 0.8849 (p) cc_final: 0.8564 (m) REVERT: M 31 ASP cc_start: 0.8913 (t0) cc_final: 0.8491 (m-30) REVERT: M 87 LYS cc_start: 0.8947 (mmtt) cc_final: 0.8416 (mmmt) REVERT: M 90 ASP cc_start: 0.8517 (m-30) cc_final: 0.7825 (m-30) REVERT: M 113 ASP cc_start: 0.6861 (m-30) cc_final: 0.6535 (m-30) REVERT: M 162 GLN cc_start: 0.9192 (tm-30) cc_final: 0.8773 (tm-30) REVERT: M 169 LEU cc_start: 0.9334 (mt) cc_final: 0.8818 (mt) REVERT: M 181 GLN cc_start: 0.8445 (tt0) cc_final: 0.7821 (tt0) REVERT: N 54 GLN cc_start: 0.7790 (tt0) cc_final: 0.7315 (tt0) REVERT: N 87 LYS cc_start: 0.8391 (mmtt) cc_final: 0.8117 (mmmt) REVERT: N 142 ILE cc_start: 0.8947 (tt) cc_final: 0.8723 (tt) REVERT: N 147 ASN cc_start: 0.9010 (m-40) cc_final: 0.8222 (t0) REVERT: O 36 PHE cc_start: 0.9491 (m-10) cc_final: 0.9097 (m-10) REVERT: O 137 THR cc_start: 0.8600 (t) cc_final: 0.8373 (t) REVERT: O 139 LYS cc_start: 0.8915 (ttpp) cc_final: 0.8664 (ttpp) REVERT: O 162 GLN cc_start: 0.8680 (tm-30) cc_final: 0.8477 (tm-30) REVERT: O 182 TYR cc_start: 0.9550 (t80) cc_final: 0.9335 (t80) REVERT: P 51 TYR cc_start: 0.8621 (t80) cc_final: 0.8257 (t80) REVERT: P 148 ASN cc_start: 0.8769 (p0) cc_final: 0.8396 (p0) REVERT: P 155 ASN cc_start: 0.8661 (m-40) cc_final: 0.8458 (m110) REVERT: Q 53 TYR cc_start: 0.9343 (t80) cc_final: 0.9118 (t80) REVERT: Q 63 LYS cc_start: 0.9049 (tptt) cc_final: 0.8542 (tptm) REVERT: Q 80 MET cc_start: 0.9030 (mmp) cc_final: 0.8714 (mmp) REVERT: Q 113 ASP cc_start: 0.7179 (m-30) cc_final: 0.6891 (m-30) REVERT: Q 154 ASN cc_start: 0.9416 (m-40) cc_final: 0.8728 (m-40) REVERT: Q 159 GLU cc_start: 0.7694 (pt0) cc_final: 0.7178 (pt0) REVERT: Q 162 GLN cc_start: 0.8968 (tm-30) cc_final: 0.8616 (tm-30) REVERT: R 47 LEU cc_start: 0.9230 (tp) cc_final: 0.8969 (tp) REVERT: R 48 MET cc_start: 0.8588 (tmm) cc_final: 0.8331 (tmm) REVERT: R 87 LYS cc_start: 0.8928 (mmtt) cc_final: 0.8669 (mmmt) REVERT: R 92 GLN cc_start: 0.6648 (pp30) cc_final: 0.6412 (pp30) REVERT: R 142 ILE cc_start: 0.9086 (tt) cc_final: 0.8814 (tt) REVERT: R 180 LEU cc_start: 0.9432 (tp) cc_final: 0.9162 (tp) REVERT: S 68 ASN cc_start: 0.9705 (t0) cc_final: 0.9357 (t0) REVERT: S 73 GLU cc_start: 0.8269 (tt0) cc_final: 0.8004 (tt0) REVERT: S 98 ASN cc_start: 0.7422 (OUTLIER) cc_final: 0.7220 (p0) REVERT: S 102 GLN cc_start: 0.7534 (pm20) cc_final: 0.7180 (pm20) REVERT: S 137 THR cc_start: 0.8984 (t) cc_final: 0.8629 (t) REVERT: S 142 ILE cc_start: 0.9168 (tt) cc_final: 0.8857 (tt) REVERT: S 162 GLN cc_start: 0.9236 (OUTLIER) cc_final: 0.8830 (tm-30) REVERT: S 176 ASP cc_start: 0.8202 (m-30) cc_final: 0.7789 (m-30) REVERT: T 79 LYS cc_start: 0.8491 (ttpp) cc_final: 0.8252 (ttpp) REVERT: T 90 ASP cc_start: 0.8063 (m-30) cc_final: 0.7653 (m-30) REVERT: T 113 ASP cc_start: 0.7909 (m-30) cc_final: 0.7659 (m-30) REVERT: T 142 ILE cc_start: 0.9256 (tt) cc_final: 0.9013 (tt) REVERT: T 176 ASP cc_start: 0.7422 (m-30) cc_final: 0.7166 (m-30) REVERT: U 38 LYS cc_start: 0.9474 (tttm) cc_final: 0.8890 (ttmm) REVERT: U 90 ASP cc_start: 0.8422 (m-30) cc_final: 0.8011 (m-30) REVERT: U 96 ASP cc_start: 0.8132 (t0) cc_final: 0.7598 (t0) REVERT: U 137 THR cc_start: 0.8662 (t) cc_final: 0.8383 (t) REVERT: U 147 ASN cc_start: 0.8990 (m-40) cc_final: 0.8423 (t0) REVERT: U 159 GLU cc_start: 0.7260 (pt0) cc_final: 0.6922 (pt0) REVERT: V 29 LYS cc_start: 0.8661 (ttmm) cc_final: 0.8241 (ttmm) REVERT: V 34 ASP cc_start: 0.7646 (m-30) cc_final: 0.7388 (m-30) REVERT: V 96 ASP cc_start: 0.7970 (t0) cc_final: 0.7719 (t70) REVERT: V 113 ASP cc_start: 0.7467 (m-30) cc_final: 0.7034 (m-30) REVERT: V 139 LYS cc_start: 0.8509 (ttpp) cc_final: 0.8279 (ttmm) REVERT: V 155 ASN cc_start: 0.8881 (m-40) cc_final: 0.8416 (m-40) REVERT: V 180 LEU cc_start: 0.9455 (tp) cc_final: 0.9192 (tp) REVERT: W 29 LYS cc_start: 0.8157 (tppt) cc_final: 0.7801 (mmmm) REVERT: W 38 LYS cc_start: 0.9348 (tttm) cc_final: 0.8948 (ttmm) REVERT: W 48 MET cc_start: 0.8101 (tmm) cc_final: 0.7128 (ttm) REVERT: W 88 ILE cc_start: 0.8861 (tt) cc_final: 0.8609 (pt) REVERT: W 174 ARG cc_start: 0.8814 (ttp80) cc_final: 0.8612 (mtp180) REVERT: W 177 MET cc_start: 0.8824 (mmm) cc_final: 0.8493 (mmm) REVERT: W 183 ARG cc_start: 0.9110 (mtm-85) cc_final: 0.8648 (mtp180) REVERT: X 31 ASP cc_start: 0.8442 (m-30) cc_final: 0.8146 (m-30) REVERT: X 51 TYR cc_start: 0.8806 (t80) cc_final: 0.7712 (t80) REVERT: X 53 TYR cc_start: 0.9336 (t80) cc_final: 0.8831 (t80) REVERT: X 68 ASN cc_start: 0.8998 (t0) cc_final: 0.8722 (t0) REVERT: X 80 MET cc_start: 0.7722 (mmm) cc_final: 0.7407 (mtt) REVERT: X 85 ASP cc_start: 0.8592 (t0) cc_final: 0.8253 (t0) REVERT: X 110 TYR cc_start: 0.8195 (p90) cc_final: 0.7537 (p90) REVERT: X 113 ASP cc_start: 0.7711 (m-30) cc_final: 0.6553 (m-30) REVERT: X 148 ASN cc_start: 0.8634 (p0) cc_final: 0.8251 (p0) REVERT: X 157 GLN cc_start: 0.9009 (tp40) cc_final: 0.8756 (tp40) REVERT: X 162 GLN cc_start: 0.8225 (tm-30) cc_final: 0.7368 (mp10) REVERT: X 174 ARG cc_start: 0.8921 (ttt180) cc_final: 0.8364 (ttp80) REVERT: Y 43 GLN cc_start: 0.9224 (mm110) cc_final: 0.8810 (mm110) REVERT: Y 52 MET cc_start: 0.8720 (mtp) cc_final: 0.8493 (ttm) REVERT: Y 54 GLN cc_start: 0.7106 (tt0) cc_final: 0.6710 (tt0) REVERT: Y 58 ASP cc_start: 0.8102 (m-30) cc_final: 0.7771 (m-30) REVERT: Y 78 GLN cc_start: 0.7717 (pm20) cc_final: 0.7252 (pm20) REVERT: Y 79 LYS cc_start: 0.8646 (ttpp) cc_final: 0.8438 (ttpt) REVERT: Y 115 ARG cc_start: 0.7943 (mmp80) cc_final: 0.7285 (tpp-160) REVERT: Y 150 THR cc_start: 0.8971 (OUTLIER) cc_final: 0.8615 (m) REVERT: Y 154 ASN cc_start: 0.9458 (m110) cc_final: 0.8565 (m-40) REVERT: Y 181 GLN cc_start: 0.8418 (tt0) cc_final: 0.7855 (tt0) REVERT: Y 183 ARG cc_start: 0.9165 (mtm-85) cc_final: 0.8839 (mtm110) REVERT: Z 24 LEU cc_start: 0.8100 (mt) cc_final: 0.7685 (mt) REVERT: Z 30 ASP cc_start: 0.8353 (p0) cc_final: 0.7974 (p0) REVERT: Z 34 ASP cc_start: 0.7928 (m-30) cc_final: 0.7690 (m-30) REVERT: Z 123 ILE cc_start: 0.9031 (mp) cc_final: 0.8476 (mm) REVERT: Z 174 ARG cc_start: 0.8452 (ttt-90) cc_final: 0.8247 (ttt-90) REVERT: a 52 MET cc_start: 0.8320 (mtp) cc_final: 0.8021 (ttm) REVERT: a 63 LYS cc_start: 0.9206 (tptp) cc_final: 0.8715 (tttp) REVERT: a 151 THR cc_start: 0.8796 (p) cc_final: 0.8360 (m) REVERT: b 23 ASP cc_start: 0.8246 (t70) cc_final: 0.7673 (p0) REVERT: b 58 ASP cc_start: 0.7560 (m-30) cc_final: 0.7341 (m-30) REVERT: b 69 GLU cc_start: 0.8459 (mm-30) cc_final: 0.7829 (mt-10) REVERT: b 165 ASN cc_start: 0.9423 (m-40) cc_final: 0.9143 (m-40) REVERT: b 174 ARG cc_start: 0.8477 (ttt180) cc_final: 0.8054 (ttp80) REVERT: b 183 ARG cc_start: 0.9058 (mtm-85) cc_final: 0.8627 (mtp85) outliers start: 277 outliers final: 214 residues processed: 2043 average time/residue: 0.4430 time to fit residues: 1473.1394 Evaluate side-chains 2114 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1887 time to evaluate : 4.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 98 ASN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 112 ASN Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 171 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 63 LYS Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 112 ASN Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 181 GLN Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain G residue 30 ASP Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 98 ASN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 60 SER Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 23 ASP Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 90 ASP Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 112 ASN Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 98 ASN Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 112 ASN Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 161 GLN Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain N residue 30 ASP Chi-restraints excluded: chain N residue 92 GLN Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 112 ASN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 166 THR Chi-restraints excluded: chain N residue 172 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 27 MET Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 112 ASN Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 112 ASN Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 30 ASP Chi-restraints excluded: chain R residue 60 SER Chi-restraints excluded: chain R residue 85 ASP Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 112 ASN Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 48 MET Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 156 SER Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 76 THR Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 159 GLU Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 111 ILE Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 283 optimal weight: 7.9990 chunk 183 optimal weight: 3.9990 chunk 274 optimal weight: 0.7980 chunk 138 optimal weight: 1.9990 chunk 90 optimal weight: 2.9990 chunk 88 optimal weight: 3.9990 chunk 291 optimal weight: 2.9990 chunk 312 optimal weight: 2.9990 chunk 226 optimal weight: 0.9990 chunk 42 optimal weight: 0.0980 chunk 360 optimal weight: 0.7980 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 56 GLN ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 GLN C 181 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 ASN K 92 GLN ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 68 ASN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 56 GLN ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN ** P 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 162 GLN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 56 GLN ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 154 ASN ** V 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 ASN Y 168 ASN ** Z 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 168 ASN a 68 ASN ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.5164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 36484 Z= 0.196 Angle : 0.602 9.949 49280 Z= 0.312 Chirality : 0.039 0.240 5908 Planarity : 0.004 0.063 6468 Dihedral : 7.227 87.297 5015 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.14 % Favored : 92.86 % Rotamer: Outliers : 7.02 % Allowed : 29.91 % Favored : 63.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.11 (0.13), residues: 4732 helix: 1.76 (0.09), residues: 3332 sheet: None (None), residues: 0 loop : -1.89 (0.17), residues: 1400 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.018 0.001 PHE P 64 TYR 0.022 0.001 TYR L 53 ARG 0.007 0.000 ARG L 183 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2183 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 1900 time to evaluate : 4.089 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 TYR cc_start: 0.9272 (t80) cc_final: 0.8747 (t80) REVERT: A 56 GLN cc_start: 0.8809 (tp40) cc_final: 0.8593 (tp40) REVERT: A 78 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.7372 (mt0) REVERT: A 82 ASN cc_start: 0.8630 (m-40) cc_final: 0.8024 (m-40) REVERT: A 115 ARG cc_start: 0.7151 (mmt-90) cc_final: 0.6579 (mmt-90) REVERT: A 162 GLN cc_start: 0.8711 (tm-30) cc_final: 0.7404 (mp10) REVERT: B 31 ASP cc_start: 0.8434 (m-30) cc_final: 0.7802 (m-30) REVERT: B 56 GLN cc_start: 0.9097 (tp40) cc_final: 0.8794 (tp40) REVERT: B 82 ASN cc_start: 0.8963 (m-40) cc_final: 0.8618 (m110) REVERT: B 85 ASP cc_start: 0.8651 (t0) cc_final: 0.8274 (t0) REVERT: B 108 ILE cc_start: 0.9038 (mt) cc_final: 0.8818 (mt) REVERT: B 112 ASN cc_start: 0.7726 (OUTLIER) cc_final: 0.6825 (p0) REVERT: B 113 ASP cc_start: 0.7385 (m-30) cc_final: 0.6774 (m-30) REVERT: B 154 ASN cc_start: 0.9044 (m110) cc_final: 0.8757 (m-40) REVERT: B 157 GLN cc_start: 0.9169 (tp-100) cc_final: 0.8528 (tp40) REVERT: B 169 LEU cc_start: 0.9328 (mt) cc_final: 0.8942 (mt) REVERT: C 38 LYS cc_start: 0.9245 (tttp) cc_final: 0.8910 (tttm) REVERT: C 48 MET cc_start: 0.8953 (tmm) cc_final: 0.8731 (tmm) REVERT: C 82 ASN cc_start: 0.8734 (m-40) cc_final: 0.8232 (m-40) REVERT: C 85 ASP cc_start: 0.8528 (t0) cc_final: 0.8269 (t0) REVERT: C 189 SER cc_start: 0.8533 (m) cc_final: 0.8299 (p) REVERT: D 85 ASP cc_start: 0.8320 (m-30) cc_final: 0.8101 (m-30) REVERT: D 87 LYS cc_start: 0.8304 (mmmt) cc_final: 0.8055 (mmtt) REVERT: D 92 GLN cc_start: 0.8444 (tt0) cc_final: 0.7448 (tm-30) REVERT: E 82 ASN cc_start: 0.8800 (m-40) cc_final: 0.8510 (m-40) REVERT: E 96 ASP cc_start: 0.7823 (t0) cc_final: 0.7470 (t0) REVERT: E 142 ILE cc_start: 0.9141 (tt) cc_final: 0.8812 (tt) REVERT: F 27 MET cc_start: 0.8456 (mtp) cc_final: 0.8184 (mtp) REVERT: F 57 SER cc_start: 0.9459 (t) cc_final: 0.9190 (p) REVERT: F 82 ASN cc_start: 0.8684 (m-40) cc_final: 0.8438 (m110) REVERT: F 90 ASP cc_start: 0.8175 (m-30) cc_final: 0.7956 (m-30) REVERT: F 110 TYR cc_start: 0.7883 (p90) cc_final: 0.7471 (p90) REVERT: F 113 ASP cc_start: 0.7489 (m-30) cc_final: 0.6861 (m-30) REVERT: F 139 LYS cc_start: 0.8603 (OUTLIER) cc_final: 0.8394 (ttmm) REVERT: F 174 ARG cc_start: 0.8659 (ttp80) cc_final: 0.8304 (ttp80) REVERT: G 53 TYR cc_start: 0.9302 (t80) cc_final: 0.8415 (t80) REVERT: G 54 GLN cc_start: 0.8106 (tt0) cc_final: 0.7822 (tt0) REVERT: G 113 ASP cc_start: 0.7834 (m-30) cc_final: 0.7295 (m-30) REVERT: G 162 GLN cc_start: 0.9211 (tm-30) cc_final: 0.8656 (tm-30) REVERT: H 34 ASP cc_start: 0.8193 (m-30) cc_final: 0.7916 (m-30) REVERT: H 48 MET cc_start: 0.8801 (tmm) cc_final: 0.8388 (ttp) REVERT: H 64 PHE cc_start: 0.9446 (m-10) cc_final: 0.9123 (m-10) REVERT: H 87 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8551 (mmmt) REVERT: H 102 GLN cc_start: 0.6994 (mt0) cc_final: 0.6709 (mp10) REVERT: H 112 ASN cc_start: 0.8562 (OUTLIER) cc_final: 0.7043 (p0) REVERT: H 113 ASP cc_start: 0.8216 (m-30) cc_final: 0.7530 (m-30) REVERT: I 80 MET cc_start: 0.8763 (mmm) cc_final: 0.8510 (mmm) REVERT: I 92 GLN cc_start: 0.8397 (pt0) cc_final: 0.8151 (pt0) REVERT: I 136 GLN cc_start: 0.8588 (tp40) cc_final: 0.8375 (tp40) REVERT: I 150 THR cc_start: 0.8540 (OUTLIER) cc_final: 0.7932 (t) REVERT: I 154 ASN cc_start: 0.8756 (m-40) cc_final: 0.8376 (m-40) REVERT: J 80 MET cc_start: 0.9043 (mmm) cc_final: 0.7802 (mmm) REVERT: J 108 ILE cc_start: 0.9051 (mt) cc_final: 0.8651 (pt) REVERT: J 112 ASN cc_start: 0.7855 (OUTLIER) cc_final: 0.6655 (p0) REVERT: J 113 ASP cc_start: 0.6944 (m-30) cc_final: 0.6620 (m-30) REVERT: K 37 ASN cc_start: 0.9003 (m-40) cc_final: 0.8195 (m110) REVERT: K 113 ASP cc_start: 0.7488 (m-30) cc_final: 0.6815 (m-30) REVERT: K 142 ILE cc_start: 0.8989 (tt) cc_final: 0.8542 (tt) REVERT: K 154 ASN cc_start: 0.9337 (m110) cc_final: 0.8834 (m110) REVERT: K 159 GLU cc_start: 0.7085 (pt0) cc_final: 0.6849 (pt0) REVERT: K 169 LEU cc_start: 0.9404 (mt) cc_final: 0.8907 (mp) REVERT: K 176 ASP cc_start: 0.8462 (m-30) cc_final: 0.8116 (m-30) REVERT: L 38 LYS cc_start: 0.9144 (tttm) cc_final: 0.8895 (ttmm) REVERT: L 51 TYR cc_start: 0.8709 (t80) cc_final: 0.8343 (t80) REVERT: L 72 LYS cc_start: 0.8393 (ttpp) cc_final: 0.8078 (mtpt) REVERT: L 98 ASN cc_start: 0.5590 (OUTLIER) cc_final: 0.5358 (p0) REVERT: L 113 ASP cc_start: 0.7874 (m-30) cc_final: 0.7342 (m-30) REVERT: L 115 ARG cc_start: 0.7598 (tpp-160) cc_final: 0.7169 (tpp-160) REVERT: L 118 ILE cc_start: 0.8536 (mt) cc_final: 0.8268 (tp) REVERT: L 137 THR cc_start: 0.8940 (t) cc_final: 0.8687 (t) REVERT: L 148 ASN cc_start: 0.8864 (p0) cc_final: 0.8557 (p0) REVERT: L 150 THR cc_start: 0.8838 (p) cc_final: 0.8533 (m) REVERT: M 31 ASP cc_start: 0.8894 (OUTLIER) cc_final: 0.8495 (m-30) REVERT: M 87 LYS cc_start: 0.8964 (mmtt) cc_final: 0.8418 (mmmt) REVERT: M 90 ASP cc_start: 0.8523 (m-30) cc_final: 0.7826 (m-30) REVERT: M 113 ASP cc_start: 0.6875 (m-30) cc_final: 0.6574 (m-30) REVERT: M 181 GLN cc_start: 0.8350 (tt0) cc_final: 0.7892 (tt0) REVERT: N 31 ASP cc_start: 0.8520 (m-30) cc_final: 0.7976 (m-30) REVERT: N 54 GLN cc_start: 0.7814 (tt0) cc_final: 0.7336 (tt0) REVERT: N 67 MET cc_start: 0.7899 (mtm) cc_final: 0.7695 (mtp) REVERT: N 87 LYS cc_start: 0.8504 (mmtt) cc_final: 0.8245 (mmmt) REVERT: N 115 ARG cc_start: 0.6776 (mmt-90) cc_final: 0.5204 (mmt-90) REVERT: N 142 ILE cc_start: 0.8987 (tt) cc_final: 0.8755 (tt) REVERT: N 147 ASN cc_start: 0.9016 (m-40) cc_final: 0.8247 (t0) REVERT: O 36 PHE cc_start: 0.9366 (m-10) cc_final: 0.8956 (m-10) REVERT: O 102 GLN cc_start: 0.6745 (pm20) cc_final: 0.6417 (pm20) REVERT: O 137 THR cc_start: 0.8759 (t) cc_final: 0.8511 (t) REVERT: P 51 TYR cc_start: 0.8634 (t80) cc_final: 0.8280 (t80) REVERT: P 88 ILE cc_start: 0.8992 (mt) cc_final: 0.8718 (mt) REVERT: P 92 GLN cc_start: 0.6798 (pp30) cc_final: 0.6549 (pp30) REVERT: P 148 ASN cc_start: 0.8800 (p0) cc_final: 0.8526 (p0) REVERT: Q 53 TYR cc_start: 0.9386 (t80) cc_final: 0.9131 (t80) REVERT: Q 63 LYS cc_start: 0.9036 (tptt) cc_final: 0.8561 (tptm) REVERT: Q 80 MET cc_start: 0.9038 (mmp) cc_final: 0.8744 (mmp) REVERT: Q 113 ASP cc_start: 0.7163 (m-30) cc_final: 0.6904 (m-30) REVERT: Q 154 ASN cc_start: 0.9416 (m-40) cc_final: 0.8718 (m-40) REVERT: Q 159 GLU cc_start: 0.7680 (pt0) cc_final: 0.7180 (pt0) REVERT: Q 162 GLN cc_start: 0.8986 (tm-30) cc_final: 0.8579 (tm-30) REVERT: Q 172 SER cc_start: 0.9527 (OUTLIER) cc_final: 0.8889 (m) REVERT: R 47 LEU cc_start: 0.9211 (tp) cc_final: 0.8858 (tp) REVERT: R 87 LYS cc_start: 0.8915 (mmtt) cc_final: 0.8655 (mmmt) REVERT: R 142 ILE cc_start: 0.9095 (tt) cc_final: 0.8831 (tt) REVERT: S 68 ASN cc_start: 0.9732 (t0) cc_final: 0.9368 (t0) REVERT: S 73 GLU cc_start: 0.8255 (tt0) cc_final: 0.7955 (tt0) REVERT: S 98 ASN cc_start: 0.7384 (OUTLIER) cc_final: 0.7155 (p0) REVERT: S 102 GLN cc_start: 0.7363 (pm20) cc_final: 0.7042 (pm20) REVERT: S 137 THR cc_start: 0.8989 (t) cc_final: 0.8648 (t) REVERT: S 142 ILE cc_start: 0.9169 (tt) cc_final: 0.8850 (tt) REVERT: S 162 GLN cc_start: 0.9259 (OUTLIER) cc_final: 0.8854 (tm-30) REVERT: S 176 ASP cc_start: 0.8213 (m-30) cc_final: 0.7825 (m-30) REVERT: T 29 LYS cc_start: 0.9495 (mmmm) cc_final: 0.9247 (tppp) REVERT: T 57 SER cc_start: 0.9369 (OUTLIER) cc_final: 0.8961 (p) REVERT: T 79 LYS cc_start: 0.8525 (ttpp) cc_final: 0.8324 (ttpp) REVERT: T 90 ASP cc_start: 0.8044 (m-30) cc_final: 0.7549 (m-30) REVERT: T 113 ASP cc_start: 0.7943 (m-30) cc_final: 0.7696 (m-30) REVERT: T 176 ASP cc_start: 0.7528 (m-30) cc_final: 0.7261 (m-30) REVERT: T 177 MET cc_start: 0.8816 (mmm) cc_final: 0.8595 (mmm) REVERT: U 38 LYS cc_start: 0.9510 (tttm) cc_final: 0.8953 (ttmm) REVERT: U 96 ASP cc_start: 0.8127 (t0) cc_final: 0.7577 (t0) REVERT: U 137 THR cc_start: 0.8615 (t) cc_final: 0.8380 (t) REVERT: U 147 ASN cc_start: 0.9014 (m-40) cc_final: 0.8437 (t0) REVERT: U 159 GLU cc_start: 0.7242 (pt0) cc_final: 0.6949 (pt0) REVERT: V 96 ASP cc_start: 0.8307 (t0) cc_final: 0.8062 (t0) REVERT: V 139 LYS cc_start: 0.8518 (ttpp) cc_final: 0.8289 (ttmm) REVERT: V 155 ASN cc_start: 0.8874 (m-40) cc_final: 0.8435 (m-40) REVERT: W 29 LYS cc_start: 0.8181 (tppt) cc_final: 0.7812 (mmmm) REVERT: W 38 LYS cc_start: 0.9348 (tttm) cc_final: 0.8948 (ttmm) REVERT: W 48 MET cc_start: 0.8102 (tmm) cc_final: 0.7141 (ttm) REVERT: W 88 ILE cc_start: 0.8746 (tt) cc_final: 0.8541 (pt) REVERT: W 174 ARG cc_start: 0.8832 (ttp80) cc_final: 0.8611 (mtp180) REVERT: W 183 ARG cc_start: 0.9143 (mtm-85) cc_final: 0.8718 (mtp180) REVERT: X 31 ASP cc_start: 0.8431 (m-30) cc_final: 0.8218 (m-30) REVERT: X 51 TYR cc_start: 0.8846 (t80) cc_final: 0.7783 (t80) REVERT: X 53 TYR cc_start: 0.9352 (t80) cc_final: 0.8868 (t80) REVERT: X 61 ILE cc_start: 0.9657 (mt) cc_final: 0.9198 (tt) REVERT: X 85 ASP cc_start: 0.8602 (t0) cc_final: 0.8278 (t0) REVERT: X 148 ASN cc_start: 0.8769 (p0) cc_final: 0.8448 (p0) REVERT: X 157 GLN cc_start: 0.9045 (tp40) cc_final: 0.8807 (tp40) REVERT: X 162 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7209 (mp10) REVERT: X 174 ARG cc_start: 0.8928 (ttt180) cc_final: 0.8369 (ttp80) REVERT: Y 43 GLN cc_start: 0.9248 (mm110) cc_final: 0.8836 (mm110) REVERT: Y 52 MET cc_start: 0.8752 (mtp) cc_final: 0.8504 (ttm) REVERT: Y 54 GLN cc_start: 0.7112 (tt0) cc_final: 0.6743 (tt0) REVERT: Y 58 ASP cc_start: 0.8105 (m-30) cc_final: 0.7794 (m-30) REVERT: Y 112 ASN cc_start: 0.6727 (OUTLIER) cc_final: 0.6192 (m-40) REVERT: Y 137 THR cc_start: 0.9061 (t) cc_final: 0.8841 (t) REVERT: Y 150 THR cc_start: 0.8965 (OUTLIER) cc_final: 0.8634 (m) REVERT: Y 154 ASN cc_start: 0.9340 (m110) cc_final: 0.8633 (m-40) REVERT: Y 181 GLN cc_start: 0.8447 (tt0) cc_final: 0.7912 (tt0) REVERT: Y 183 ARG cc_start: 0.9188 (mtm-85) cc_final: 0.8806 (mtm110) REVERT: Z 24 LEU cc_start: 0.8158 (mt) cc_final: 0.7732 (mt) REVERT: Z 30 ASP cc_start: 0.8332 (p0) cc_final: 0.7820 (p0) REVERT: Z 34 ASP cc_start: 0.7936 (m-30) cc_final: 0.7382 (m-30) REVERT: Z 123 ILE cc_start: 0.9091 (mp) cc_final: 0.8629 (mm) REVERT: a 52 MET cc_start: 0.8310 (mtp) cc_final: 0.8050 (ttm) REVERT: a 63 LYS cc_start: 0.9208 (tptp) cc_final: 0.8702 (tttp) REVERT: a 90 ASP cc_start: 0.8866 (m-30) cc_final: 0.8431 (m-30) REVERT: a 151 THR cc_start: 0.8789 (p) cc_final: 0.8362 (m) REVERT: b 23 ASP cc_start: 0.8382 (t70) cc_final: 0.7843 (p0) REVERT: b 30 ASP cc_start: 0.8182 (p0) cc_final: 0.7714 (p0) REVERT: b 31 ASP cc_start: 0.9027 (m-30) cc_final: 0.8462 (m-30) REVERT: b 69 GLU cc_start: 0.8349 (mm-30) cc_final: 0.8104 (mt-10) REVERT: b 135 LEU cc_start: 0.8696 (mm) cc_final: 0.8463 (mm) REVERT: b 174 ARG cc_start: 0.8490 (ttt180) cc_final: 0.8054 (ttp80) REVERT: b 183 ARG cc_start: 0.9169 (mtm-85) cc_final: 0.8711 (mtp85) outliers start: 283 outliers final: 235 residues processed: 2003 average time/residue: 0.4375 time to fit residues: 1427.5155 Evaluate side-chains 2108 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1859 time to evaluate : 4.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 98 ASN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 123 ILE Chi-restraints excluded: chain A residue 124 ASP Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 33 ILE Chi-restraints excluded: chain B residue 54 GLN Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 112 ASN Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 190 LEU Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 32 VAL Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 171 THR Chi-restraints excluded: chain C residue 175 SER Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 107 VAL Chi-restraints excluded: chain D residue 137 THR Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 184 THR Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 160 ILE Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 175 SER Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 33 ILE Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 107 VAL Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 139 LYS Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 30 ASP Chi-restraints excluded: chain G residue 31 ASP Chi-restraints excluded: chain G residue 98 ASN Chi-restraints excluded: chain G residue 123 ILE Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 32 VAL Chi-restraints excluded: chain H residue 60 SER Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 90 ASP Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 33 ILE Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 60 SER Chi-restraints excluded: chain J residue 76 THR Chi-restraints excluded: chain J residue 98 ASN Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain J residue 160 ILE Chi-restraints excluded: chain J residue 175 SER Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 112 ASN Chi-restraints excluded: chain K residue 175 SER Chi-restraints excluded: chain L residue 31 ASP Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 112 ASN Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain L residue 161 GLN Chi-restraints excluded: chain L residue 166 THR Chi-restraints excluded: chain L residue 175 SER Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 75 THR Chi-restraints excluded: chain M residue 91 VAL Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 107 VAL Chi-restraints excluded: chain M residue 112 ASN Chi-restraints excluded: chain M residue 123 ILE Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 152 THR Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain M residue 175 SER Chi-restraints excluded: chain N residue 30 ASP Chi-restraints excluded: chain N residue 92 GLN Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 112 ASN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 152 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 166 THR Chi-restraints excluded: chain N residue 172 SER Chi-restraints excluded: chain N residue 175 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 27 MET Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 91 VAL Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 112 ASN Chi-restraints excluded: chain O residue 142 ILE Chi-restraints excluded: chain O residue 172 SER Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 29 LYS Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 33 ILE Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 107 VAL Chi-restraints excluded: chain P residue 143 SER Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain P residue 160 ILE Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 33 ILE Chi-restraints excluded: chain Q residue 75 THR Chi-restraints excluded: chain Q residue 78 GLN Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 112 ASN Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 30 ASP Chi-restraints excluded: chain R residue 67 MET Chi-restraints excluded: chain R residue 85 ASP Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 160 ILE Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 78 GLN Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 152 THR Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 75 THR Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain T residue 175 SER Chi-restraints excluded: chain T residue 181 GLN Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 57 SER Chi-restraints excluded: chain U residue 107 VAL Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 75 THR Chi-restraints excluded: chain V residue 112 ASN Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 67 MET Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 91 VAL Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 39 LEU Chi-restraints excluded: chain Y residue 48 MET Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 107 VAL Chi-restraints excluded: chain Y residue 112 ASN Chi-restraints excluded: chain Y residue 150 THR Chi-restraints excluded: chain Y residue 156 SER Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 THR Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 152 THR Chi-restraints excluded: chain a residue 158 LEU Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain a residue 175 SER Chi-restraints excluded: chain b residue 59 LEU Chi-restraints excluded: chain b residue 72 LYS Chi-restraints excluded: chain b residue 78 GLN Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 164 SER Chi-restraints excluded: chain b residue 175 SER Chi-restraints excluded: chain b residue 181 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 417 optimal weight: 0.0370 chunk 439 optimal weight: 0.5980 chunk 401 optimal weight: 5.9990 chunk 427 optimal weight: 1.9990 chunk 257 optimal weight: 1.9990 chunk 186 optimal weight: 3.9990 chunk 335 optimal weight: 0.0060 chunk 131 optimal weight: 0.9990 chunk 386 optimal weight: 0.0570 chunk 404 optimal weight: 0.3980 chunk 426 optimal weight: 1.9990 overall best weight: 0.2192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 ASN C 162 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 56 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 GLN K 68 ASN K 92 GLN ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 68 ASN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 43 GLN ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN ** P 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 154 ASN P 162 GLN ** Q 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 68 ASN R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 56 GLN U 78 GLN ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 37 ASN ** V 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 165 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 181 GLN Y 168 ASN ** Z 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 168 ASN ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.5549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 36484 Z= 0.151 Angle : 0.598 11.918 49280 Z= 0.306 Chirality : 0.038 0.241 5908 Planarity : 0.004 0.065 6468 Dihedral : 7.092 86.700 5015 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 9.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.40 % Favored : 93.60 % Rotamer: Outliers : 4.04 % Allowed : 32.61 % Favored : 63.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.13), residues: 4732 helix: 1.90 (0.09), residues: 3360 sheet: None (None), residues: 0 loop : -2.07 (0.17), residues: 1372 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.019 0.001 PHE I 64 TYR 0.023 0.001 TYR L 53 ARG 0.007 0.000 ARG L 183 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2177 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 2014 time to evaluate : 4.388 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 37 ASN cc_start: 0.9246 (m-40) cc_final: 0.8621 (m110) REVERT: A 53 TYR cc_start: 0.9186 (t80) cc_final: 0.8765 (t80) REVERT: A 78 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.7393 (mt0) REVERT: A 82 ASN cc_start: 0.8602 (m-40) cc_final: 0.7966 (m-40) REVERT: A 115 ARG cc_start: 0.7300 (mmt-90) cc_final: 0.6725 (mmt180) REVERT: A 162 GLN cc_start: 0.8681 (tm-30) cc_final: 0.7265 (mp10) REVERT: B 31 ASP cc_start: 0.8410 (m-30) cc_final: 0.7808 (m-30) REVERT: B 56 GLN cc_start: 0.9101 (tp40) cc_final: 0.8719 (tp40) REVERT: B 58 ASP cc_start: 0.7749 (m-30) cc_final: 0.7459 (m-30) REVERT: B 79 LYS cc_start: 0.8968 (ttpp) cc_final: 0.8323 (tttt) REVERT: B 82 ASN cc_start: 0.8940 (m-40) cc_final: 0.8615 (m110) REVERT: B 85 ASP cc_start: 0.8652 (t0) cc_final: 0.8263 (t0) REVERT: B 108 ILE cc_start: 0.9015 (mt) cc_final: 0.8693 (mp) REVERT: B 113 ASP cc_start: 0.7421 (m-30) cc_final: 0.6769 (m-30) REVERT: B 138 VAL cc_start: 0.9223 (t) cc_final: 0.8923 (p) REVERT: B 154 ASN cc_start: 0.9128 (m110) cc_final: 0.8780 (m110) REVERT: B 157 GLN cc_start: 0.9113 (tp-100) cc_final: 0.8545 (tp40) REVERT: B 162 GLN cc_start: 0.8939 (tm-30) cc_final: 0.7654 (mp10) REVERT: B 169 LEU cc_start: 0.9285 (mt) cc_final: 0.8918 (mt) REVERT: C 69 GLU cc_start: 0.7995 (mm-30) cc_final: 0.6923 (mm-30) REVERT: C 73 GLU cc_start: 0.8433 (tp30) cc_final: 0.8205 (tp30) REVERT: C 82 ASN cc_start: 0.8703 (m-40) cc_final: 0.8160 (m-40) REVERT: C 85 ASP cc_start: 0.8517 (t0) cc_final: 0.8262 (t0) REVERT: D 60 SER cc_start: 0.9356 (m) cc_final: 0.8970 (m) REVERT: D 73 GLU cc_start: 0.8094 (tp30) cc_final: 0.7821 (tp30) REVERT: D 85 ASP cc_start: 0.8322 (m-30) cc_final: 0.8067 (m-30) REVERT: D 92 GLN cc_start: 0.8396 (tt0) cc_final: 0.7407 (tm-30) REVERT: E 31 ASP cc_start: 0.8569 (m-30) cc_final: 0.8331 (m-30) REVERT: E 67 MET cc_start: 0.7693 (mtp) cc_final: 0.7413 (ttp) REVERT: E 82 ASN cc_start: 0.8784 (m-40) cc_final: 0.8486 (m-40) REVERT: E 113 ASP cc_start: 0.7193 (m-30) cc_final: 0.6693 (m-30) REVERT: E 142 ILE cc_start: 0.9122 (tt) cc_final: 0.8822 (tt) REVERT: F 31 ASP cc_start: 0.8711 (m-30) cc_final: 0.8460 (m-30) REVERT: F 56 GLN cc_start: 0.9134 (mm-40) cc_final: 0.8887 (mm-40) REVERT: F 57 SER cc_start: 0.9458 (t) cc_final: 0.9208 (p) REVERT: F 72 LYS cc_start: 0.8628 (ttmm) cc_final: 0.8395 (ttmm) REVERT: F 80 MET cc_start: 0.8364 (mmm) cc_final: 0.7790 (mtt) REVERT: F 82 ASN cc_start: 0.8725 (m-40) cc_final: 0.8494 (m-40) REVERT: F 87 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8547 (mmmt) REVERT: F 110 TYR cc_start: 0.7668 (p90) cc_final: 0.7053 (p90) REVERT: F 113 ASP cc_start: 0.7569 (m-30) cc_final: 0.7027 (m-30) REVERT: F 139 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8293 (ttmt) REVERT: G 48 MET cc_start: 0.8633 (tmm) cc_final: 0.8211 (tmm) REVERT: G 113 ASP cc_start: 0.7881 (m-30) cc_final: 0.7360 (m-30) REVERT: G 162 GLN cc_start: 0.9157 (tm-30) cc_final: 0.8618 (tm-30) REVERT: H 34 ASP cc_start: 0.7988 (m-30) cc_final: 0.7758 (m-30) REVERT: H 36 PHE cc_start: 0.9299 (m-10) cc_final: 0.8782 (m-10) REVERT: H 48 MET cc_start: 0.8648 (tmm) cc_final: 0.8354 (ttp) REVERT: H 64 PHE cc_start: 0.9289 (m-10) cc_final: 0.9022 (m-10) REVERT: H 87 LYS cc_start: 0.8938 (mmtt) cc_final: 0.8520 (mmmt) REVERT: H 112 ASN cc_start: 0.8126 (OUTLIER) cc_final: 0.6916 (p0) REVERT: H 113 ASP cc_start: 0.8161 (m-30) cc_final: 0.7483 (m-30) REVERT: I 31 ASP cc_start: 0.8662 (m-30) cc_final: 0.7850 (m-30) REVERT: I 61 ILE cc_start: 0.9361 (mm) cc_final: 0.9128 (mm) REVERT: I 82 ASN cc_start: 0.8977 (m-40) cc_final: 0.8255 (m110) REVERT: I 98 ASN cc_start: 0.3049 (OUTLIER) cc_final: 0.2067 (t0) REVERT: I 136 GLN cc_start: 0.8595 (tp40) cc_final: 0.8335 (tp40) REVERT: I 150 THR cc_start: 0.8460 (OUTLIER) cc_final: 0.7978 (t) REVERT: I 154 ASN cc_start: 0.8686 (m-40) cc_final: 0.8268 (m-40) REVERT: I 168 ASN cc_start: 0.9316 (t0) cc_final: 0.9026 (t0) REVERT: J 80 MET cc_start: 0.8956 (mmm) cc_final: 0.7894 (mmm) REVERT: J 108 ILE cc_start: 0.8861 (mt) cc_final: 0.8449 (pt) REVERT: J 112 ASN cc_start: 0.7568 (OUTLIER) cc_final: 0.6284 (p0) REVERT: K 37 ASN cc_start: 0.9141 (m-40) cc_final: 0.8406 (m-40) REVERT: K 64 PHE cc_start: 0.9013 (m-80) cc_final: 0.8758 (m-80) REVERT: K 73 GLU cc_start: 0.8010 (tt0) cc_final: 0.7801 (tt0) REVERT: K 92 GLN cc_start: 0.7934 (pt0) cc_final: 0.7469 (tm-30) REVERT: K 113 ASP cc_start: 0.6008 (m-30) cc_final: 0.5701 (m-30) REVERT: K 139 LYS cc_start: 0.8910 (ttpp) cc_final: 0.8383 (ttmt) REVERT: K 142 ILE cc_start: 0.8953 (tt) cc_final: 0.8478 (tt) REVERT: K 154 ASN cc_start: 0.9228 (m110) cc_final: 0.8924 (m110) REVERT: K 159 GLU cc_start: 0.7082 (pt0) cc_final: 0.6808 (pt0) REVERT: K 169 LEU cc_start: 0.9394 (mt) cc_final: 0.8917 (mp) REVERT: K 176 ASP cc_start: 0.8370 (m-30) cc_final: 0.8049 (m-30) REVERT: K 182 TYR cc_start: 0.9160 (t80) cc_final: 0.8901 (t80) REVERT: L 38 LYS cc_start: 0.9125 (tttm) cc_final: 0.8826 (ttmm) REVERT: L 51 TYR cc_start: 0.8705 (t80) cc_final: 0.8404 (t80) REVERT: L 72 LYS cc_start: 0.8221 (ttpp) cc_final: 0.7321 (mtpt) REVERT: L 88 ILE cc_start: 0.8989 (mt) cc_final: 0.8715 (mt) REVERT: L 90 ASP cc_start: 0.8155 (m-30) cc_final: 0.7830 (t70) REVERT: L 98 ASN cc_start: 0.5766 (OUTLIER) cc_final: 0.5508 (p0) REVERT: L 113 ASP cc_start: 0.7495 (m-30) cc_final: 0.7257 (m-30) REVERT: L 115 ARG cc_start: 0.7547 (tpp-160) cc_final: 0.6940 (tpp-160) REVERT: L 118 ILE cc_start: 0.8477 (mt) cc_final: 0.8246 (tp) REVERT: L 137 THR cc_start: 0.8950 (t) cc_final: 0.8691 (t) REVERT: L 148 ASN cc_start: 0.8677 (p0) cc_final: 0.8469 (p0) REVERT: L 150 THR cc_start: 0.8767 (p) cc_final: 0.8550 (m) REVERT: L 177 MET cc_start: 0.8798 (tpp) cc_final: 0.8416 (tpp) REVERT: M 31 ASP cc_start: 0.8850 (t0) cc_final: 0.8419 (m-30) REVERT: M 38 LYS cc_start: 0.9052 (tttm) cc_final: 0.8702 (ttmm) REVERT: M 87 LYS cc_start: 0.9123 (mmtt) cc_final: 0.8697 (mmmt) REVERT: M 90 ASP cc_start: 0.8429 (m-30) cc_final: 0.7815 (m-30) REVERT: M 113 ASP cc_start: 0.6804 (m-30) cc_final: 0.6567 (m-30) REVERT: M 139 LYS cc_start: 0.8984 (ttpp) cc_final: 0.8727 (ttmt) REVERT: M 169 LEU cc_start: 0.9350 (mt) cc_final: 0.9129 (mt) REVERT: M 181 GLN cc_start: 0.8260 (tt0) cc_final: 0.7744 (tt0) REVERT: M 183 ARG cc_start: 0.8964 (mtm110) cc_final: 0.8616 (mtp180) REVERT: N 54 GLN cc_start: 0.7831 (tt0) cc_final: 0.7511 (tt0) REVERT: N 87 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8191 (mmmt) REVERT: N 142 ILE cc_start: 0.8844 (tt) cc_final: 0.8553 (tt) REVERT: N 147 ASN cc_start: 0.8877 (m-40) cc_final: 0.7988 (t0) REVERT: O 102 GLN cc_start: 0.6469 (pm20) cc_final: 0.6077 (pm20) REVERT: O 137 THR cc_start: 0.8541 (t) cc_final: 0.8232 (t) REVERT: O 162 GLN cc_start: 0.8790 (tm-30) cc_final: 0.8477 (tp40) REVERT: O 183 ARG cc_start: 0.8779 (mtm-85) cc_final: 0.8468 (ttm110) REVERT: P 51 TYR cc_start: 0.8630 (t80) cc_final: 0.8391 (t80) REVERT: P 87 LYS cc_start: 0.8467 (mmmt) cc_final: 0.8123 (mmtm) REVERT: Q 63 LYS cc_start: 0.8943 (tptt) cc_final: 0.8328 (tptm) REVERT: Q 68 ASN cc_start: 0.9137 (t160) cc_final: 0.8817 (t0) REVERT: Q 80 MET cc_start: 0.9028 (mmp) cc_final: 0.8728 (mmp) REVERT: Q 156 SER cc_start: 0.9585 (m) cc_final: 0.9314 (p) REVERT: Q 159 GLU cc_start: 0.7290 (pt0) cc_final: 0.6854 (pt0) REVERT: Q 162 GLN cc_start: 0.8913 (tm-30) cc_final: 0.8492 (tm-30) REVERT: Q 172 SER cc_start: 0.9524 (OUTLIER) cc_final: 0.8877 (m) REVERT: R 87 LYS cc_start: 0.8951 (mmtt) cc_final: 0.8494 (mmmt) REVERT: R 113 ASP cc_start: 0.7315 (m-30) cc_final: 0.7015 (m-30) REVERT: R 142 ILE cc_start: 0.9077 (tt) cc_final: 0.8786 (tt) REVERT: S 68 ASN cc_start: 0.9675 (t0) cc_final: 0.9309 (t0) REVERT: S 102 GLN cc_start: 0.7375 (pm20) cc_final: 0.7077 (pm20) REVERT: S 115 ARG cc_start: 0.7163 (mmp80) cc_final: 0.6953 (mmt-90) REVERT: S 137 THR cc_start: 0.8975 (t) cc_final: 0.8658 (t) REVERT: S 142 ILE cc_start: 0.9059 (tt) cc_final: 0.8793 (tt) REVERT: S 162 GLN cc_start: 0.9207 (OUTLIER) cc_final: 0.8856 (tp40) REVERT: S 169 LEU cc_start: 0.9464 (mt) cc_final: 0.9006 (mp) REVERT: S 176 ASP cc_start: 0.8109 (m-30) cc_final: 0.7875 (m-30) REVERT: T 29 LYS cc_start: 0.9448 (mmmm) cc_final: 0.9190 (tppp) REVERT: T 57 SER cc_start: 0.9327 (OUTLIER) cc_final: 0.8966 (p) REVERT: T 90 ASP cc_start: 0.8008 (m-30) cc_final: 0.7550 (m-30) REVERT: T 113 ASP cc_start: 0.7780 (m-30) cc_final: 0.7144 (m-30) REVERT: T 115 ARG cc_start: 0.8157 (tpp-160) cc_final: 0.7103 (tpp-160) REVERT: T 163 MET cc_start: 0.7874 (ptm) cc_final: 0.7661 (ptm) REVERT: T 176 ASP cc_start: 0.7624 (m-30) cc_final: 0.7287 (m-30) REVERT: U 38 LYS cc_start: 0.9499 (tttm) cc_final: 0.8960 (ttmm) REVERT: U 48 MET cc_start: 0.8309 (tmm) cc_final: 0.7984 (ttt) REVERT: U 54 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.7817 (tt0) REVERT: U 96 ASP cc_start: 0.8093 (t0) cc_final: 0.7550 (t0) REVERT: U 137 THR cc_start: 0.8566 (t) cc_final: 0.8363 (t) REVERT: U 147 ASN cc_start: 0.8942 (m-40) cc_final: 0.8441 (t0) REVERT: U 159 GLU cc_start: 0.7158 (pt0) cc_final: 0.6850 (pt0) REVERT: V 29 LYS cc_start: 0.8802 (ttmm) cc_final: 0.8311 (ttmm) REVERT: V 36 PHE cc_start: 0.9232 (m-10) cc_final: 0.8972 (m-10) REVERT: V 96 ASP cc_start: 0.8051 (t0) cc_final: 0.7718 (t0) REVERT: V 113 ASP cc_start: 0.6956 (m-30) cc_final: 0.6517 (m-30) REVERT: V 139 LYS cc_start: 0.8531 (ttpp) cc_final: 0.8290 (tttp) REVERT: V 155 ASN cc_start: 0.8859 (m-40) cc_final: 0.8442 (m110) REVERT: V 166 THR cc_start: 0.9763 (m) cc_final: 0.9337 (p) REVERT: V 168 ASN cc_start: 0.9168 (t0) cc_final: 0.8795 (t0) REVERT: V 180 LEU cc_start: 0.9441 (tp) cc_final: 0.9194 (tp) REVERT: W 29 LYS cc_start: 0.8120 (tppt) cc_final: 0.7790 (mmmm) REVERT: W 38 LYS cc_start: 0.9340 (tttm) cc_final: 0.8915 (ttmm) REVERT: W 48 MET cc_start: 0.8124 (tmm) cc_final: 0.7253 (ttm) REVERT: W 72 LYS cc_start: 0.8413 (ttpp) cc_final: 0.8200 (ttmm) REVERT: W 129 GLN cc_start: 0.6362 (pm20) cc_final: 0.5889 (mm-40) REVERT: W 174 ARG cc_start: 0.8764 (ttp80) cc_final: 0.8547 (mtp180) REVERT: W 177 MET cc_start: 0.8691 (mmm) cc_final: 0.8094 (mmm) REVERT: W 183 ARG cc_start: 0.9037 (mtm-85) cc_final: 0.8682 (mtp180) REVERT: X 31 ASP cc_start: 0.8691 (m-30) cc_final: 0.8378 (m-30) REVERT: X 53 TYR cc_start: 0.9241 (t80) cc_final: 0.8766 (t80) REVERT: X 85 ASP cc_start: 0.8619 (t0) cc_final: 0.8293 (t0) REVERT: X 90 ASP cc_start: 0.8715 (m-30) cc_final: 0.8444 (m-30) REVERT: X 113 ASP cc_start: 0.6866 (m-30) cc_final: 0.5966 (m-30) REVERT: X 148 ASN cc_start: 0.8677 (p0) cc_final: 0.8351 (p0) REVERT: X 157 GLN cc_start: 0.8989 (tp40) cc_final: 0.8772 (tp40) REVERT: X 162 GLN cc_start: 0.8563 (tm-30) cc_final: 0.7774 (mp10) REVERT: X 174 ARG cc_start: 0.8981 (ttt180) cc_final: 0.8518 (ttp80) REVERT: Y 43 GLN cc_start: 0.9168 (mm110) cc_final: 0.8850 (mm110) REVERT: Y 58 ASP cc_start: 0.7903 (m-30) cc_final: 0.7677 (m-30) REVERT: Y 68 ASN cc_start: 0.9282 (t160) cc_final: 0.8967 (t0) REVERT: Y 78 GLN cc_start: 0.7684 (pm20) cc_final: 0.7226 (pm20) REVERT: Y 79 LYS cc_start: 0.8762 (ttpt) cc_final: 0.8543 (ttpp) REVERT: Y 102 GLN cc_start: 0.6631 (pm20) cc_final: 0.5593 (pm20) REVERT: Y 113 ASP cc_start: 0.7875 (m-30) cc_final: 0.6853 (m-30) REVERT: Y 137 THR cc_start: 0.9049 (t) cc_final: 0.8814 (t) REVERT: Y 154 ASN cc_start: 0.9323 (m110) cc_final: 0.8512 (m-40) REVERT: Y 181 GLN cc_start: 0.8437 (tt0) cc_final: 0.8003 (tt0) REVERT: Y 183 ARG cc_start: 0.9061 (mtm-85) cc_final: 0.8735 (mtm110) REVERT: Z 24 LEU cc_start: 0.7973 (mt) cc_final: 0.7687 (mt) REVERT: Z 30 ASP cc_start: 0.8287 (p0) cc_final: 0.7769 (p0) REVERT: Z 34 ASP cc_start: 0.7866 (m-30) cc_final: 0.7252 (m-30) REVERT: Z 37 ASN cc_start: 0.9161 (m-40) cc_final: 0.8640 (m110) REVERT: Z 113 ASP cc_start: 0.6908 (m-30) cc_final: 0.6429 (m-30) REVERT: Z 123 ILE cc_start: 0.8958 (mp) cc_final: 0.8477 (mm) REVERT: Z 135 LEU cc_start: 0.9049 (mt) cc_final: 0.8714 (mt) REVERT: Z 165 ASN cc_start: 0.9123 (m-40) cc_final: 0.8906 (m110) REVERT: a 52 MET cc_start: 0.8119 (mtp) cc_final: 0.7863 (ttm) REVERT: a 63 LYS cc_start: 0.9032 (tptp) cc_final: 0.8753 (tttp) REVERT: a 151 THR cc_start: 0.8858 (p) cc_final: 0.8399 (m) REVERT: b 23 ASP cc_start: 0.8247 (t70) cc_final: 0.7648 (p0) REVERT: b 30 ASP cc_start: 0.8280 (p0) cc_final: 0.7856 (p0) REVERT: b 31 ASP cc_start: 0.9068 (m-30) cc_final: 0.8557 (m-30) REVERT: b 69 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7801 (mt-10) REVERT: b 90 ASP cc_start: 0.8443 (m-30) cc_final: 0.8191 (m-30) REVERT: b 174 ARG cc_start: 0.8402 (ttt180) cc_final: 0.8011 (ttp80) REVERT: b 183 ARG cc_start: 0.9025 (mtm-85) cc_final: 0.8697 (mtp85) outliers start: 163 outliers final: 118 residues processed: 2076 average time/residue: 0.4623 time to fit residues: 1572.9633 Evaluate side-chains 2051 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1922 time to evaluate : 4.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 98 ASN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain B residue 72 LYS Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 119 THR Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 127 ASN Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 67 MET Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain E residue 88 ILE Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 139 LYS Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain H residue 60 SER Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain I residue 90 ASP Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 60 SER Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 98 ASN Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 123 ILE Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain M residue 161 GLN Chi-restraints excluded: chain N residue 92 GLN Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 129 GLN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 143 SER Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 32 VAL Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 29 LYS Chi-restraints excluded: chain R residue 85 ASP Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 151 THR Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 48 MET Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 72 LYS Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 159 GLU Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain b residue 60 SER Chi-restraints excluded: chain b residue 61 ILE Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 164 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 280 optimal weight: 2.9990 chunk 452 optimal weight: 6.9990 chunk 275 optimal weight: 1.9990 chunk 214 optimal weight: 2.9990 chunk 314 optimal weight: 0.0270 chunk 474 optimal weight: 0.9980 chunk 436 optimal weight: 6.9990 chunk 377 optimal weight: 1.9990 chunk 39 optimal weight: 0.7980 chunk 291 optimal weight: 0.9980 chunk 231 optimal weight: 1.9990 overall best weight: 0.9640 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 127 ASN C 162 GLN ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 68 ASN G 168 ASN ** G 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 56 GLN ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 56 GLN I 92 GLN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 168 ASN J 56 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 127 ASN ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 154 ASN N 155 ASN O 168 ASN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 148 ASN T 54 GLN T 56 GLN T 168 ASN U 78 GLN ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 165 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 37 ASN ** a 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 168 ASN b 56 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8375 moved from start: 0.5482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 36484 Z= 0.209 Angle : 0.638 9.566 49280 Z= 0.326 Chirality : 0.040 0.256 5908 Planarity : 0.004 0.064 6468 Dihedral : 6.994 82.655 5012 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.70 % Favored : 93.30 % Rotamer: Outliers : 4.14 % Allowed : 33.73 % Favored : 62.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.34 (0.13), residues: 4732 helix: 2.03 (0.09), residues: 3276 sheet: None (None), residues: 0 loop : -1.92 (0.16), residues: 1456 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.017 0.001 PHE P 64 TYR 0.025 0.001 TYR L 110 ARG 0.007 0.000 ARG L 183 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9464 Ramachandran restraints generated. 4732 Oldfield, 0 Emsley, 4732 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2056 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1889 time to evaluate : 4.669 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 37 ASN cc_start: 0.9235 (m-40) cc_final: 0.8456 (m110) REVERT: A 53 TYR cc_start: 0.9264 (t80) cc_final: 0.8774 (t80) REVERT: A 56 GLN cc_start: 0.8748 (tp40) cc_final: 0.8486 (tp40) REVERT: A 68 ASN cc_start: 0.9258 (t0) cc_final: 0.8763 (t0) REVERT: A 78 GLN cc_start: 0.8067 (OUTLIER) cc_final: 0.7423 (mt0) REVERT: A 82 ASN cc_start: 0.8618 (m-40) cc_final: 0.8006 (m-40) REVERT: A 112 ASN cc_start: 0.8272 (m-40) cc_final: 0.6989 (p0) REVERT: A 115 ARG cc_start: 0.6933 (mmt-90) cc_final: 0.6480 (mmt180) REVERT: A 147 ASN cc_start: 0.9314 (m-40) cc_final: 0.9085 (m-40) REVERT: A 162 GLN cc_start: 0.8613 (tm-30) cc_final: 0.7154 (mp10) REVERT: B 31 ASP cc_start: 0.8421 (m-30) cc_final: 0.7814 (m-30) REVERT: B 58 ASP cc_start: 0.7884 (m-30) cc_final: 0.7478 (m-30) REVERT: B 82 ASN cc_start: 0.8971 (m-40) cc_final: 0.8651 (m110) REVERT: B 85 ASP cc_start: 0.8661 (t0) cc_final: 0.8279 (t0) REVERT: B 108 ILE cc_start: 0.9077 (mt) cc_final: 0.8754 (mp) REVERT: B 113 ASP cc_start: 0.7520 (m-30) cc_final: 0.6872 (m-30) REVERT: B 154 ASN cc_start: 0.9168 (m110) cc_final: 0.8872 (m-40) REVERT: B 157 GLN cc_start: 0.9094 (tp-100) cc_final: 0.8438 (tp40) REVERT: B 162 GLN cc_start: 0.9004 (tm-30) cc_final: 0.7682 (mp10) REVERT: B 169 LEU cc_start: 0.9328 (mt) cc_final: 0.8957 (mt) REVERT: C 38 LYS cc_start: 0.9199 (tttp) cc_final: 0.8965 (tttm) REVERT: C 48 MET cc_start: 0.8985 (tmm) cc_final: 0.8744 (tmm) REVERT: C 82 ASN cc_start: 0.8744 (m-40) cc_final: 0.8500 (m110) REVERT: C 85 ASP cc_start: 0.8532 (t0) cc_final: 0.8286 (t0) REVERT: D 73 GLU cc_start: 0.8223 (tp30) cc_final: 0.7902 (tp30) REVERT: D 85 ASP cc_start: 0.8319 (m-30) cc_final: 0.8101 (m-30) REVERT: D 92 GLN cc_start: 0.8448 (tt0) cc_final: 0.7424 (tm-30) REVERT: E 67 MET cc_start: 0.7576 (mtp) cc_final: 0.7233 (ttp) REVERT: E 82 ASN cc_start: 0.8814 (m-40) cc_final: 0.8469 (m-40) REVERT: E 96 ASP cc_start: 0.7669 (t0) cc_final: 0.7327 (t0) REVERT: E 112 ASN cc_start: 0.7638 (OUTLIER) cc_final: 0.6168 (p0) REVERT: E 113 ASP cc_start: 0.6948 (m-30) cc_final: 0.6382 (m-30) REVERT: E 142 ILE cc_start: 0.9200 (tt) cc_final: 0.8886 (tt) REVERT: F 27 MET cc_start: 0.8399 (mtp) cc_final: 0.8160 (mtp) REVERT: F 31 ASP cc_start: 0.8735 (m-30) cc_final: 0.8515 (m-30) REVERT: F 48 MET cc_start: 0.8349 (tmm) cc_final: 0.8080 (tmm) REVERT: F 57 SER cc_start: 0.9465 (t) cc_final: 0.9227 (p) REVERT: F 72 LYS cc_start: 0.8758 (ttmm) cc_final: 0.8528 (ttmm) REVERT: F 80 MET cc_start: 0.8288 (mmm) cc_final: 0.7523 (mtt) REVERT: F 82 ASN cc_start: 0.8706 (m-40) cc_final: 0.8425 (m110) REVERT: F 110 TYR cc_start: 0.7770 (p90) cc_final: 0.7008 (p90) REVERT: F 113 ASP cc_start: 0.7574 (m-30) cc_final: 0.7105 (m-30) REVERT: F 139 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.8101 (ttmm) REVERT: G 53 TYR cc_start: 0.9279 (t80) cc_final: 0.8733 (t80) REVERT: G 68 ASN cc_start: 0.9265 (t0) cc_final: 0.8988 (t0) REVERT: G 113 ASP cc_start: 0.8072 (m-30) cc_final: 0.7865 (t0) REVERT: G 162 GLN cc_start: 0.9217 (tm-30) cc_final: 0.8632 (tm-30) REVERT: H 34 ASP cc_start: 0.8213 (m-30) cc_final: 0.7942 (m-30) REVERT: H 36 PHE cc_start: 0.9379 (m-10) cc_final: 0.8909 (m-10) REVERT: H 48 MET cc_start: 0.8771 (tmm) cc_final: 0.8432 (ttp) REVERT: H 53 TYR cc_start: 0.9266 (t80) cc_final: 0.8970 (t80) REVERT: H 87 LYS cc_start: 0.8957 (mmtt) cc_final: 0.8536 (mmmt) REVERT: H 112 ASN cc_start: 0.8111 (OUTLIER) cc_final: 0.6738 (p0) REVERT: H 113 ASP cc_start: 0.8238 (m-30) cc_final: 0.7561 (m-30) REVERT: I 31 ASP cc_start: 0.8734 (m-30) cc_final: 0.7927 (m-30) REVERT: I 48 MET cc_start: 0.8349 (tmm) cc_final: 0.7855 (tmm) REVERT: I 56 GLN cc_start: 0.9214 (OUTLIER) cc_final: 0.8961 (tp40) REVERT: I 61 ILE cc_start: 0.9384 (mm) cc_final: 0.9157 (mm) REVERT: I 80 MET cc_start: 0.8742 (mmm) cc_final: 0.8490 (mmm) REVERT: I 98 ASN cc_start: 0.3119 (OUTLIER) cc_final: 0.1952 (t0) REVERT: I 136 GLN cc_start: 0.8835 (tp40) cc_final: 0.8575 (tp40) REVERT: I 150 THR cc_start: 0.8433 (OUTLIER) cc_final: 0.7987 (t) REVERT: I 154 ASN cc_start: 0.8609 (m-40) cc_final: 0.8313 (m-40) REVERT: J 80 MET cc_start: 0.9011 (mmm) cc_final: 0.7881 (mmm) REVERT: J 108 ILE cc_start: 0.8923 (mt) cc_final: 0.8494 (pt) REVERT: J 112 ASN cc_start: 0.6762 (OUTLIER) cc_final: 0.5483 (p0) REVERT: K 37 ASN cc_start: 0.8993 (m-40) cc_final: 0.8211 (m110) REVERT: K 113 ASP cc_start: 0.6018 (m-30) cc_final: 0.5775 (m-30) REVERT: K 139 LYS cc_start: 0.8953 (ttpp) cc_final: 0.8384 (ttmt) REVERT: K 142 ILE cc_start: 0.8962 (tt) cc_final: 0.8498 (tt) REVERT: K 154 ASN cc_start: 0.9313 (m110) cc_final: 0.8825 (m110) REVERT: K 159 GLU cc_start: 0.7201 (pt0) cc_final: 0.6891 (pt0) REVERT: K 169 LEU cc_start: 0.9404 (mt) cc_final: 0.8897 (mp) REVERT: K 176 ASP cc_start: 0.8487 (m-30) cc_final: 0.8261 (m-30) REVERT: L 38 LYS cc_start: 0.9116 (tttm) cc_final: 0.8868 (ttmm) REVERT: L 51 TYR cc_start: 0.8733 (t80) cc_final: 0.8381 (t80) REVERT: L 98 ASN cc_start: 0.5692 (OUTLIER) cc_final: 0.5374 (p0) REVERT: L 115 ARG cc_start: 0.7672 (tpp-160) cc_final: 0.6931 (tpp-160) REVERT: L 118 ILE cc_start: 0.8827 (mt) cc_final: 0.8487 (tp) REVERT: L 137 THR cc_start: 0.9060 (t) cc_final: 0.8823 (t) REVERT: L 148 ASN cc_start: 0.8750 (p0) cc_final: 0.8507 (p0) REVERT: L 150 THR cc_start: 0.8806 (p) cc_final: 0.8531 (m) REVERT: M 31 ASP cc_start: 0.8803 (t0) cc_final: 0.8377 (m-30) REVERT: M 38 LYS cc_start: 0.9042 (tttm) cc_final: 0.8688 (ttmm) REVERT: M 87 LYS cc_start: 0.9076 (mmtt) cc_final: 0.8594 (mmmt) REVERT: M 90 ASP cc_start: 0.8501 (m-30) cc_final: 0.7898 (m-30) REVERT: N 54 GLN cc_start: 0.7818 (tt0) cc_final: 0.7503 (tt0) REVERT: N 85 ASP cc_start: 0.8451 (t70) cc_final: 0.8243 (t70) REVERT: N 87 LYS cc_start: 0.8506 (mmtt) cc_final: 0.8271 (mmmt) REVERT: N 139 LYS cc_start: 0.8874 (ttmt) cc_final: 0.8621 (ttmt) REVERT: N 147 ASN cc_start: 0.9022 (m-40) cc_final: 0.8187 (t0) REVERT: O 102 GLN cc_start: 0.6693 (pm20) cc_final: 0.6285 (pm20) REVERT: O 137 THR cc_start: 0.8517 (t) cc_final: 0.8191 (t) REVERT: O 162 GLN cc_start: 0.8822 (tm-30) cc_final: 0.8454 (tp40) REVERT: P 155 ASN cc_start: 0.8633 (m-40) cc_final: 0.8357 (m110) REVERT: Q 80 MET cc_start: 0.9042 (mmp) cc_final: 0.8732 (mmp) REVERT: Q 154 ASN cc_start: 0.9441 (m-40) cc_final: 0.8631 (m-40) REVERT: Q 162 GLN cc_start: 0.8927 (tm-30) cc_final: 0.8575 (tm-30) REVERT: Q 172 SER cc_start: 0.9499 (OUTLIER) cc_final: 0.8966 (m) REVERT: R 47 LEU cc_start: 0.9187 (tp) cc_final: 0.8875 (tp) REVERT: R 92 GLN cc_start: 0.8648 (tt0) cc_final: 0.7715 (pp30) REVERT: R 113 ASP cc_start: 0.7209 (m-30) cc_final: 0.6902 (m-30) REVERT: R 142 ILE cc_start: 0.9103 (tt) cc_final: 0.8854 (tt) REVERT: S 30 ASP cc_start: 0.8293 (p0) cc_final: 0.7977 (p0) REVERT: S 68 ASN cc_start: 0.9711 (t0) cc_final: 0.9366 (t0) REVERT: S 102 GLN cc_start: 0.7342 (pm20) cc_final: 0.7027 (pm20) REVERT: S 115 ARG cc_start: 0.7197 (mmp80) cc_final: 0.6892 (mmt-90) REVERT: S 137 THR cc_start: 0.9006 (t) cc_final: 0.8692 (t) REVERT: S 142 ILE cc_start: 0.9155 (tt) cc_final: 0.8860 (tt) REVERT: S 162 GLN cc_start: 0.9192 (OUTLIER) cc_final: 0.8670 (tp40) REVERT: S 176 ASP cc_start: 0.8083 (m-30) cc_final: 0.7877 (m-30) REVERT: T 29 LYS cc_start: 0.9459 (mmmm) cc_final: 0.9217 (tppp) REVERT: T 54 GLN cc_start: 0.7904 (tt0) cc_final: 0.7695 (tt0) REVERT: T 57 SER cc_start: 0.9355 (OUTLIER) cc_final: 0.9004 (p) REVERT: T 79 LYS cc_start: 0.8722 (ttpp) cc_final: 0.8367 (ttpp) REVERT: T 90 ASP cc_start: 0.8139 (m-30) cc_final: 0.7673 (m-30) REVERT: T 113 ASP cc_start: 0.7985 (m-30) cc_final: 0.7699 (m-30) REVERT: T 176 ASP cc_start: 0.7743 (m-30) cc_final: 0.7430 (m-30) REVERT: T 180 LEU cc_start: 0.9466 (tp) cc_final: 0.9221 (tp) REVERT: U 38 LYS cc_start: 0.9505 (tttm) cc_final: 0.8939 (ttmm) REVERT: U 48 MET cc_start: 0.8244 (tmm) cc_final: 0.8017 (ptm) REVERT: U 96 ASP cc_start: 0.8118 (t0) cc_final: 0.7511 (t0) REVERT: U 137 THR cc_start: 0.8590 (t) cc_final: 0.8376 (t) REVERT: U 147 ASN cc_start: 0.9063 (m-40) cc_final: 0.8478 (t0) REVERT: U 159 GLU cc_start: 0.7196 (pt0) cc_final: 0.6949 (pt0) REVERT: V 29 LYS cc_start: 0.8681 (ttmm) cc_final: 0.8205 (ttmm) REVERT: V 96 ASP cc_start: 0.8325 (t0) cc_final: 0.8042 (t70) REVERT: V 139 LYS cc_start: 0.8556 (ttpp) cc_final: 0.8155 (tttp) REVERT: V 155 ASN cc_start: 0.8839 (m-40) cc_final: 0.8367 (m110) REVERT: W 29 LYS cc_start: 0.8184 (tppt) cc_final: 0.7828 (mmmm) REVERT: W 38 LYS cc_start: 0.9346 (tttm) cc_final: 0.8933 (ttmm) REVERT: W 48 MET cc_start: 0.8146 (tmm) cc_final: 0.7319 (ttm) REVERT: W 129 GLN cc_start: 0.6303 (pm20) cc_final: 0.5731 (mm-40) REVERT: W 174 ARG cc_start: 0.8841 (ttp80) cc_final: 0.8602 (mtp180) REVERT: W 183 ARG cc_start: 0.9116 (mtm-85) cc_final: 0.8709 (mtp180) REVERT: X 31 ASP cc_start: 0.8773 (m-30) cc_final: 0.8468 (m-30) REVERT: X 48 MET cc_start: 0.9001 (tmm) cc_final: 0.8506 (tmm) REVERT: X 53 TYR cc_start: 0.9309 (t80) cc_final: 0.8876 (t80) REVERT: X 85 ASP cc_start: 0.8600 (t0) cc_final: 0.8252 (t0) REVERT: X 90 ASP cc_start: 0.8793 (m-30) cc_final: 0.8503 (m-30) REVERT: X 148 ASN cc_start: 0.8797 (p0) cc_final: 0.8530 (p0) REVERT: X 157 GLN cc_start: 0.9094 (tp40) cc_final: 0.8854 (tp40) REVERT: X 162 GLN cc_start: 0.8390 (tm-30) cc_final: 0.7258 (mp10) REVERT: X 174 ARG cc_start: 0.9068 (ttt180) cc_final: 0.8547 (ttp80) REVERT: Y 43 GLN cc_start: 0.9232 (mm110) cc_final: 0.8851 (mm110) REVERT: Y 54 GLN cc_start: 0.7108 (tt0) cc_final: 0.6832 (tt0) REVERT: Y 58 ASP cc_start: 0.8087 (m-30) cc_final: 0.7818 (m-30) REVERT: Y 137 THR cc_start: 0.9060 (t) cc_final: 0.8840 (t) REVERT: Y 154 ASN cc_start: 0.9384 (m110) cc_final: 0.8951 (m-40) REVERT: Y 181 GLN cc_start: 0.8491 (tt0) cc_final: 0.7982 (tt0) REVERT: Y 183 ARG cc_start: 0.9104 (mtm-85) cc_final: 0.8750 (mtm110) REVERT: Z 24 LEU cc_start: 0.8045 (mt) cc_final: 0.7743 (mt) REVERT: Z 30 ASP cc_start: 0.8272 (p0) cc_final: 0.7778 (p0) REVERT: Z 34 ASP cc_start: 0.7924 (m-30) cc_final: 0.7369 (m-30) REVERT: Z 123 ILE cc_start: 0.9063 (mp) cc_final: 0.8598 (mm) REVERT: a 52 MET cc_start: 0.8326 (mtp) cc_final: 0.8107 (ttm) REVERT: a 63 LYS cc_start: 0.9120 (tptp) cc_final: 0.8651 (tttp) REVERT: a 151 THR cc_start: 0.8656 (p) cc_final: 0.8182 (m) REVERT: a 163 MET cc_start: 0.8311 (mtp) cc_final: 0.8101 (mtm) REVERT: b 23 ASP cc_start: 0.8319 (t70) cc_final: 0.7812 (p0) REVERT: b 31 ASP cc_start: 0.9108 (m-30) cc_final: 0.8883 (m-30) REVERT: b 63 LYS cc_start: 0.8502 (tptm) cc_final: 0.7809 (tttp) REVERT: b 69 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7809 (mt-10) REVERT: b 80 MET cc_start: 0.8311 (mmp) cc_final: 0.7875 (mmp) REVERT: b 90 ASP cc_start: 0.8412 (m-30) cc_final: 0.8108 (m-30) REVERT: b 174 ARG cc_start: 0.8486 (ttt180) cc_final: 0.8062 (ttp80) REVERT: b 183 ARG cc_start: 0.9089 (mtm-85) cc_final: 0.8716 (mtp85) outliers start: 167 outliers final: 135 residues processed: 1954 average time/residue: 0.4440 time to fit residues: 1409.1396 Evaluate side-chains 2022 residues out of total 4032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 1875 time to evaluate : 3.697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 GLN Chi-restraints excluded: chain A residue 88 ILE Chi-restraints excluded: chain A residue 98 ASN Chi-restraints excluded: chain A residue 107 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 THR Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 107 VAL Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain C residue 24 LEU Chi-restraints excluded: chain C residue 33 ILE Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 107 VAL Chi-restraints excluded: chain C residue 123 ILE Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain D residue 98 ASN Chi-restraints excluded: chain D residue 151 THR Chi-restraints excluded: chain E residue 88 ILE Chi-restraints excluded: chain E residue 107 VAL Chi-restraints excluded: chain E residue 112 ASN Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 190 LEU Chi-restraints excluded: chain F residue 41 VAL Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 108 ILE Chi-restraints excluded: chain F residue 119 THR Chi-restraints excluded: chain F residue 124 ASP Chi-restraints excluded: chain F residue 139 LYS Chi-restraints excluded: chain F residue 169 LEU Chi-restraints excluded: chain F residue 175 SER Chi-restraints excluded: chain G residue 102 GLN Chi-restraints excluded: chain G residue 155 ASN Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain H residue 60 SER Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 107 VAL Chi-restraints excluded: chain H residue 112 ASN Chi-restraints excluded: chain H residue 150 THR Chi-restraints excluded: chain I residue 56 GLN Chi-restraints excluded: chain I residue 85 ASP Chi-restraints excluded: chain I residue 90 ASP Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 107 VAL Chi-restraints excluded: chain I residue 119 THR Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 150 THR Chi-restraints excluded: chain I residue 151 THR Chi-restraints excluded: chain J residue 32 VAL Chi-restraints excluded: chain J residue 56 GLN Chi-restraints excluded: chain J residue 60 SER Chi-restraints excluded: chain J residue 75 THR Chi-restraints excluded: chain J residue 98 ASN Chi-restraints excluded: chain J residue 112 ASN Chi-restraints excluded: chain J residue 123 ILE Chi-restraints excluded: chain J residue 127 ASN Chi-restraints excluded: chain J residue 134 ASP Chi-restraints excluded: chain J residue 151 THR Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 112 ASN Chi-restraints excluded: chain L residue 33 ILE Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 112 ASN Chi-restraints excluded: chain L residue 151 THR Chi-restraints excluded: chain L residue 160 ILE Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 112 ASN Chi-restraints excluded: chain M residue 124 ASP Chi-restraints excluded: chain M residue 150 THR Chi-restraints excluded: chain N residue 92 GLN Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 129 GLN Chi-restraints excluded: chain N residue 151 THR Chi-restraints excluded: chain N residue 164 SER Chi-restraints excluded: chain N residue 184 THR Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 32 VAL Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 124 ASP Chi-restraints excluded: chain O residue 175 SER Chi-restraints excluded: chain O residue 189 SER Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 61 ILE Chi-restraints excluded: chain P residue 112 ASN Chi-restraints excluded: chain P residue 143 SER Chi-restraints excluded: chain P residue 151 THR Chi-restraints excluded: chain Q residue 29 LYS Chi-restraints excluded: chain Q residue 98 ASN Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 142 ILE Chi-restraints excluded: chain Q residue 166 THR Chi-restraints excluded: chain Q residue 172 SER Chi-restraints excluded: chain R residue 85 ASP Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 151 THR Chi-restraints excluded: chain R residue 166 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 107 VAL Chi-restraints excluded: chain S residue 124 ASP Chi-restraints excluded: chain S residue 162 GLN Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 33 ILE Chi-restraints excluded: chain T residue 41 VAL Chi-restraints excluded: chain T residue 57 SER Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 151 THR Chi-restraints excluded: chain T residue 160 ILE Chi-restraints excluded: chain U residue 54 GLN Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 112 ASN Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain W residue 59 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 107 VAL Chi-restraints excluded: chain W residue 142 ILE Chi-restraints excluded: chain W residue 151 THR Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 108 ILE Chi-restraints excluded: chain X residue 120 ILE Chi-restraints excluded: chain X residue 123 ILE Chi-restraints excluded: chain X residue 134 ASP Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain Y residue 32 VAL Chi-restraints excluded: chain Y residue 48 MET Chi-restraints excluded: chain Y residue 57 SER Chi-restraints excluded: chain Y residue 72 LYS Chi-restraints excluded: chain Y residue 98 ASN Chi-restraints excluded: chain Y residue 175 SER Chi-restraints excluded: chain Z residue 57 SER Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 160 ILE Chi-restraints excluded: chain a residue 30 ASP Chi-restraints excluded: chain a residue 32 VAL Chi-restraints excluded: chain a residue 107 VAL Chi-restraints excluded: chain a residue 160 ILE Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 107 VAL Chi-restraints excluded: chain b residue 164 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 299 optimal weight: 5.9990 chunk 402 optimal weight: 0.9990 chunk 115 optimal weight: 0.7980 chunk 348 optimal weight: 0.7980 chunk 55 optimal weight: 0.9990 chunk 104 optimal weight: 0.9990 chunk 378 optimal weight: 1.9990 chunk 158 optimal weight: 2.9990 chunk 388 optimal weight: 4.9990 chunk 47 optimal weight: 0.8980 chunk 69 optimal weight: 0.7980 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN E 92 GLN ** F 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 168 ASN ** G 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN ** I 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 168 ASN J 56 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 68 ASN K 92 GLN ** K 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 54 GLN L 68 ASN ** L 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN ** M 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 56 GLN R 56 GLN ** R 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 162 GLN ** S 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 56 GLN ** U 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 165 ASN ** W 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 ASN ** X 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 ASN ** Y 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 168 ASN a 68 ASN a 148 ASN ** a 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 GLN ** b 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3716 r_free = 0.3716 target = 0.143984 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3279 r_free = 0.3279 target = 0.111199 restraints weight = 56331.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3321 r_free = 0.3321 target = 0.114148 restraints weight = 25769.958| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.115887 restraints weight = 16061.836| |-----------------------------------------------------------------------------| r_work (final): 0.3334 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8359 moved from start: 0.5495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.264 36484 Z= 0.302 Angle : 0.819 59.199 49280 Z= 0.457 Chirality : 0.041 0.874 5908 Planarity : 0.004 0.113 6468 Dihedral : 7.003 82.642 5012 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 13.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.80 % Favored : 93.20 % Rotamer: Outliers : 4.24 % Allowed : 33.56 % Favored : 62.20 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.33 (0.13), residues: 4732 helix: 2.02 (0.09), residues: 3276 sheet: None (None), residues: 0 loop : -1.92 (0.16), residues: 1456 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.018 0.001 PHE T 49 TYR 0.023 0.001 TYR L 110 ARG 0.006 0.000 ARG a 183 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18169.96 seconds wall clock time: 319 minutes 31.06 seconds (19171.06 seconds total)